acetic acid;1-bromopropane;butane;6-[[[(6-carboxy-2-pyridinyl)methyl-propylamino]methyl-propylamino]methyl]pyridine-2-carboxylic acid;bis(methyl 6-[[2-[(6-methoxycarbonyl-2-pyridinyl)methylamino]ethylamino]methyl]pyridine-2-carboxylate);methyl 6-[[[(6-methoxycarbonyl-2-pyridinyl)methylamino]methylamino]methyl]pyridine-2-carboxylate;N-propylacetamide

C88H124BrN17O19 — CID 157479670

IUPACacetic acid;1-bromopropane;butane;6-[[[(6-carboxy-2-pyridinyl)methyl-propylamino]methyl-propylamino]methyl]pyridine-2-carboxylic acid;bis(methyl 6-[[2-[(6-methoxycarbonyl-2-pyridinyl)methylamino]ethylamino]methyl]pyridine-2-carboxylate);methyl 6-[[[(6-methoxycarbonyl-2-pyridinyl)methylamino]methylamino]methyl]pyridine-2-carboxylate;N-propylacetamide
SMILESCC(=O)O.CCCBr.CCCC.CCCN(Cc1cccc(C(=O)O)n1)CN(CCC)Cc1cccc(C(=O)O)n1.CCCNC(C)=O.COC(=O)c1cccc(CNCCNCc2cccc(C(=O)OC)n2)n1.COC(=O)c1cccc(CNCCNCc2cccc(C(=O)OC)n2)n1.COC(=O)c1cccc(CNCNCc2cccc(C(=O)OC)n2)n1
InChIInChI=1S/C21H28N4O4.2C18H22N4O4.C17H20N4O4.C5H11NO.C4H10.C3H7Br.C2H4O2/c1-3-11-24(13-16-7-5-9-18(22-16)20(26)27)15-25(12-4-2)14-17-8-6-10-19(23-17)21(28)29;2*1-25-17(23)15-7-3-5-13(21-15)11-19-9-10-20-12-14-6-4-8-16(22-14)18(24)26-2;1-24-16(22)14-7-3-5-12(20-14)9-18-11-19-10-13-6-4-8-15(21-13)17(23)25-2;1-3-4-6-5(2)7;1-3-4-2;1-2-3-4;1-2(3)4/h5-10H,3-4,11-15H2,1-2H3,(H,26,27)(H,28,29);2*3-8,19-20H,9-12H2,1-2H3;3-8,18-19H,9-11H2,1-2H3;3-4H2,1-2H3,(H,6,7);3-4H2,1-2H3;2-3H2,1H3;1H3,(H,3,4)
InChIKeySEJJCHJCZDQPJK-UHFFFAOYSA-N
MW1803.96 g/mol
LogP9.92
Rot. Bonds42

About acetic acid;1-bromopropane;butane;6-[[[(6-carboxy-2-pyridinyl)methyl-propylamino]methyl-propylamino]methyl]pyridine-2-carboxylic acid;bis(methyl 6-[[2-[(6-methoxycarbonyl-2-pyridinyl)methylamino]ethylamino]methyl]pyridine-2-carboxylate);methyl 6-[[[(6-methoxycarbonyl-2-pyridinyl)methylamino]methylamino]methyl]pyridine-2-carboxylate;N-propylacetamide

acetic acid;1-bromopropane;butane;6-[[[(6-carboxy-2-pyridinyl)methyl-propylamino]methyl-propylamino]methyl]pyridine-2-carboxylic acid;bis(methyl 6-[[2-[(6-methoxycarbonyl-2-pyridinyl)methylamino]ethylamino]methyl]pyridine-2-carboxylate);methyl 6-[[[(6-methoxycarbonyl-2-pyridinyl)methylamino]methylamino]methyl]pyridine-2-carboxylate;N-propylacetamide (PubChem CID 157479670) has the molecular formula C88H124BrN17O19 and a molecular weight of 1803.96 g/mol. Its IUPAC name is acetic acid;1-bromopropane;butane;6-[[[(6-carboxy-2-pyridinyl)methyl-propylamino]methyl-propylamino]methyl]pyridine-2-carboxylic acid;bis(methyl 6-[[2-[(6-methoxycarbonyl-2-pyridinyl)methylamino]ethylamino]methyl]pyridine-2-carboxylate);methyl 6-[[[(6-methoxycarbonyl-2-pyridinyl)methylamino]methylamino]methyl]pyridine-2-carboxylate;N-propylacetamide.

Molecular Properties

Compound Nameacetic acid;1-bromopropane;butane;6-[[[(6-carboxy-2-pyridinyl)methyl-propylamino]methyl-propylamino]methyl]pyridine-2-carboxylic acid;bis(methyl 6-[[2-[(6-methoxycarbonyl-2-pyridinyl)methylamino]ethylamino]methyl]pyridine-2-carboxylate);methyl 6-[[[(6-methoxycarbonyl-2-pyridinyl)methylamino]methylamino]methyl]pyridine-2-carboxylate;N-propylacetamide
PubChem CID157479670
Molecular FormulaC88H124BrN17O19
Molecular Weight1803.96 g/mol
Exact Mass1801.84
IUPAC Nameacetic acid;1-bromopropane;butane;6-[[[(6-carboxy-2-pyridinyl)methyl-propylamino]methyl-propylamino]methyl]pyridine-2-carboxylic acid;bis(methyl 6-[[2-[(6-methoxycarbonyl-2-pyridinyl)methylamino]ethylamino]methyl]pyridine-2-carboxylate);methyl 6-[[[(6-methoxycarbonyl-2-pyridinyl)methylamino]methylamino]methyl]pyridine-2-carboxylate;N-propylacetamide
SMILESCC(=O)O.CCCBr.CCCC.CCCN(Cc1cccc(C(=O)O)n1)CN(CCC)Cc1cccc(C(=O)O)n1.CCCNC(C)=O.COC(=O)c1cccc(CNCCNCc2cccc(C(=O)OC)n2)n1.COC(=O)c1cccc(CNCCNCc2cccc(C(=O)OC)n2)n1.COC(=O)c1cccc(CNCNCc2cccc(C(=O)OC)n2)n1
InChIInChI=1S/C21H28N4O4.2C18H22N4O4.C17H20N4O4.C5H11NO.C4H10.C3H7Br.C2H4O2/c1-3-11-24(13-16-7-5-9-18(22-16)20(26)27)15-25(12-4-2)14-17-8-6-10-19(23-17)21(28)29;2*1-25-17(23)15-7-3-5-13(21-15)11-19-9-10-20-12-14-6-4-8-16(22-14)18(24)26-2;1-24-16(22)14-7-3-5-12(20-14)9-18-11-19-10-13-6-4-8-15(21-13)17(23)25-2;1-3-4-6-5(2)7;1-3-4-2;1-2-3-4;1-2(3)4/h5-10H,3-4,11-15H2,1-2H3,(H,26,27)(H,28,29);2*3-8,19-20H,9-12H2,1-2H3;3-8,18-19H,9-11H2,1-2H3;3-4H2,1-2H3,(H,6,7);3-4H2,1-2H3;2-3H2,1H3;1H3,(H,3,4)
InChIKeySEJJCHJCZDQPJK-UHFFFAOYSA-N
XLogP9.92
TPSA480.58 Ų
H-Bond Donors10
H-Bond Acceptors32
Rotatable Bonds42
Heavy Atoms125
Complexity—

Lipinski Rule of Five

4 violations

RuleValue
MW ≤ 5001803.96
LogP ≤ 59.92
H-Bond Donors ≤ 510
H-Bond Acceptors ≤ 1032

Computed Properties (RDKit)

Structural Alerts{'alert_name': '>_2_ester_groups', 'substructure': 'N/A'}, {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'alkyl_halide', 'substructure': 'N/A'}, {'alert_name': 'het-C-het_not_in_ring', 'substructure': 'N/A'}

Analyze acetic acid;1-bromopropane;butane;6-[[[(6-carboxy-2-pyridinyl)methyl-propylamino]methyl-propylamino]methyl]pyridine-2-carboxylic acid;bis(methyl 6-[[2-[(6-methoxycarbonyl-2-pyridinyl)methylamino]ethylamino]methyl]pyridine-2-carboxylate);methyl 6-[[[(6-methoxycarbonyl-2-pyridinyl)methylamino]methylamino]methyl]pyridine-2-carboxylate;N-propylacetamide with MolForge

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Related Compounds

Ethyl 6-[[6-[[6-[(6-ethoxycarbonylpyridine-2-carbonyl)carbamoyl]pyridine-2-carbonyl]carbamoyl]pyridine-2-carbonyl]carbamoyl]pyridine-2-carboxylate
CID 102393256
Bis(methyl 6-[6-[(6-methoxycarbonylpyridine-2-carbonyl)amino]hexylcarbamoyl]pyridine-2-carboxylate);tetrahydrate
CID 168339596
2-[2-[6-(1,9,12,17-Tetrazatricyclo[10.2.2.13,7]heptadeca-3(17),4,6-trien-9-ylmethyl)pyridine-2-carbonyl]oxy-1,9,12,17-tetrazatricyclo[10.2.2.13,7]heptadeca-3,5,7(17)-trien-9-yl]acetic acid
CID 137393232
Methyl 6-[[3,9-bis[(6-methoxycarbonyl-2-pyridinyl)methyl]-3,6,9,15-tetrazabicyclo[9.3.1]pentadeca-1(15),11,13-trien-6-yl]methyl]pyridine-2-carboxylate
CID 137435065
Methyl 6-[[3-[(6-methoxycarbonyl-2-pyridinyl)methyl]-9-[(6-methyl-2-pyridinyl)methyl]-3,6,9,15-tetrazabicyclo[9.3.1]pentadeca-1(14),11(15),12-trien-6-yl]methyl]pyridine-2-carboxylate
CID 145769572
6-[2-[2-[Bis[2-[(6-carboxypyridine-2-carbonyl)amino]ethyl]amino]ethyl-[2-[(6-carboxypyridine-2-carbonyl)amino]ethyl]amino]ethylcarbamoyl]pyridine-2-carboxylic acid
CID 149019627
6-[[3-[(6-Methoxycarbonyl-2-pyridinyl)methyl]-9-[(6-methyl-2-pyridinyl)methyl]-3,6,9,15-tetrazabicyclo[9.3.1]pentadeca-1(14),11(15),12-trien-6-yl]methyl]pyridine-2-carboxylic acid;molybdenum
CID 153484977
6-[[[6-[[Bis[(6-carboxy-2-pyridinyl)methyl]amino]methyl]-2-pyridinyl]methyl-[(6-carboxy-2-pyridinyl)methyl]amino]methyl]pyridine-2-carboxylic acid
CID 155132993
Methyl 6-[[[6-[[bis[(6-methoxycarbonyl-2-pyridinyl)methyl]amino]methyl]-2-pyridinyl]methyl-[(6-methoxycarbonyl-2-pyridinyl)methyl]amino]methyl]pyridine-2-carboxylate
CID 155132996
methyl 6-[[[6-[[bis[(6-methoxycarbonyl-2-pyridinyl)methyl]amino]methyl]-4-oxo-1H-pyridin-2-yl]methyl-[(6-methoxycarbonyl-2-pyridinyl)methyl]amino]methyl]pyridine-2-carboxylate
CID 155133116
Methoxymethane;methyl formate;methyl 6-[[[6-[[(6-formyl-2-pyridinyl)methyl-[(6-methoxycarbonyl-2-pyridinyl)methyl]amino]methyl]-2-pyridinyl]methyl-[(6-methyl-2-pyridinyl)methyl]amino]methyl]pyridine-2-carboxylate
CID 155694342
methoxymethane;methyl 6-[[(6-formyl-2-pyridinyl)methyl-[[6-[[(6-formyl-2-pyridinyl)methyl-[(6-methoxycarbonyl-2-pyridinyl)methyl]amino]methyl]-4-oxo-1H-pyridin-2-yl]methyl]amino]methyl]pyridine-2-carboxylate
CID 155694371

Frequently Asked Questions

What is the IUPAC name of acetic acid;1-bromopropane;butane;6-[[[(6-carboxy-2-pyridinyl)methyl-propylamino]methyl-propylamino]methyl]pyridine-2-carboxylic acid;bis(methyl 6-[[2-[(6-methoxycarbonyl-2-pyridinyl)methylamino]ethylamino]methyl]pyridine-2-carboxylate);methyl 6-[[[(6-methoxycarbonyl-2-pyridinyl)methylamino]methylamino]methyl]pyridine-2-carboxylate;N-propylacetamide?
The IUPAC name of acetic acid;1-bromopropane;butane;6-[[[(6-carboxy-2-pyridinyl)methyl-propylamino]methyl-propylamino]methyl]pyridine-2-carboxylic acid;bis(methyl 6-[[2-[(6-methoxycarbonyl-2-pyridinyl)methylamino]ethylamino]methyl]pyridine-2-carboxylate);methyl 6-[[[(6-methoxycarbonyl-2-pyridinyl)methylamino]methylamino]methyl]pyridine-2-carboxylate;N-propylacetamide (CID 157479670) is acetic acid;1-bromopropane;butane;6-[[[(6-carboxy-2-pyridinyl)methyl-propylamino]methyl-propylamino]methyl]pyridine-2-carboxylic acid;bis(methyl 6-[[2-[(6-methoxycarbonyl-2-pyridinyl)methylamino]ethylamino]methyl]pyridine-2-carboxylate);methyl 6-[[[(6-methoxycarbonyl-2-pyridinyl)methylamino]methylamino]methyl]pyridine-2-carboxylate;N-propylacetamide.
What is the SMILES notation for acetic acid;1-bromopropane;butane;6-[[[(6-carboxy-2-pyridinyl)methyl-propylamino]methyl-propylamino]methyl]pyridine-2-carboxylic acid;bis(methyl 6-[[2-[(6-methoxycarbonyl-2-pyridinyl)methylamino]ethylamino]methyl]pyridine-2-carboxylate);methyl 6-[[[(6-methoxycarbonyl-2-pyridinyl)methylamino]methylamino]methyl]pyridine-2-carboxylate;N-propylacetamide?
The canonical SMILES for acetic acid;1-bromopropane;butane;6-[[[(6-carboxy-2-pyridinyl)methyl-propylamino]methyl-propylamino]methyl]pyridine-2-carboxylic acid;bis(methyl 6-[[2-[(6-methoxycarbonyl-2-pyridinyl)methylamino]ethylamino]methyl]pyridine-2-carboxylate);methyl 6-[[[(6-methoxycarbonyl-2-pyridinyl)methylamino]methylamino]methyl]pyridine-2-carboxylate;N-propylacetamide is CC(=O)O.CCCBr.CCCC.CCCN(Cc1cccc(C(=O)O)n1)CN(CCC)Cc1cccc(C(=O)O)n1.CCCNC(C)=O.COC(=O)c1cccc(CNCCNCc2cccc(C(=O)OC)n2)n1.COC(=O)c1cccc(CNCCNCc2cccc(C(=O)OC)n2)n1.COC(=O)c1cccc(CNCNCc2cccc(C(=O)OC)n2)n1.
What is the InChIKey of acetic acid;1-bromopropane;butane;6-[[[(6-carboxy-2-pyridinyl)methyl-propylamino]methyl-propylamino]methyl]pyridine-2-carboxylic acid;bis(methyl 6-[[2-[(6-methoxycarbonyl-2-pyridinyl)methylamino]ethylamino]methyl]pyridine-2-carboxylate);methyl 6-[[[(6-methoxycarbonyl-2-pyridinyl)methylamino]methylamino]methyl]pyridine-2-carboxylate;N-propylacetamide?
The InChIKey is SEJJCHJCZDQPJK-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H28N4O4.2C18H22N4O4.C17H20N4O4.C5H11NO.C4H10.C3H7Br.C2H4O2/c1-3-11-24(13-16-7-5-9-18(22-16)20(26)27)15-25(12-4-2)14-17-8-6-10-19(23-17)21(28)29;2*1-25-17(23)15-7-3-5-13(21-15)11-19-9-10-20-12-14-6-4-8-16(22-14)18(24)26-2;1-24-16(22)14-7-3-5-12(20-14)9-18-11-19-10-13-6-4-8-15(21-13)17(23)25-2;1-3-4-6-5(2)7;1-3-4-2;1-2-3-4;1-2(3)4/h5-10H,3-4,11-15H2,1-2H3,(H,26,27)(H,28,29);2*3-8,19-20H,9-12H2,1-2H3;3-8,18-19H,9-11H2,1-2H3;3-4H2,1-2H3,(H,6,7);3-4H2,1-2H3;2-3H2,1H3;1H3,(H,3,4).
What are the key properties of acetic acid;1-bromopropane;butane;6-[[[(6-carboxy-2-pyridinyl)methyl-propylamino]methyl-propylamino]methyl]pyridine-2-carboxylic acid;bis(methyl 6-[[2-[(6-methoxycarbonyl-2-pyridinyl)methylamino]ethylamino]methyl]pyridine-2-carboxylate);methyl 6-[[[(6-methoxycarbonyl-2-pyridinyl)methylamino]methylamino]methyl]pyridine-2-carboxylate;N-propylacetamide?
acetic acid;1-bromopropane;butane;6-[[[(6-carboxy-2-pyridinyl)methyl-propylamino]methyl-propylamino]methyl]pyridine-2-carboxylic acid;bis(methyl 6-[[2-[(6-methoxycarbonyl-2-pyridinyl)methylamino]ethylamino]methyl]pyridine-2-carboxylate);methyl 6-[[[(6-methoxycarbonyl-2-pyridinyl)methylamino]methylamino]methyl]pyridine-2-carboxylate;N-propylacetamide has a molecular weight of 1803.96 g/mol, XLogP of 9.92, 42 rotatable bonds, 10 hydrogen bond donors, and 32 hydrogen bond acceptors.
Where does this data come from?
All data for acetic acid;1-bromopropane;butane;6-[[[(6-carboxy-2-pyridinyl)methyl-propylamino]methyl-propylamino]methyl]pyridine-2-carboxylic acid;bis(methyl 6-[[2-[(6-methoxycarbonyl-2-pyridinyl)methylamino]ethylamino]methyl]pyridine-2-carboxylate);methyl 6-[[[(6-methoxycarbonyl-2-pyridinyl)methylamino]methylamino]methyl]pyridine-2-carboxylate;N-propylacetamide is sourced from PubChem (CID 157479670), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).