N-[3-(3-aminopropylamino)propyl]-4-hydroxybenzamide;N'-(3-aminopropyl)propane-1,3-diamine;deuterio(tritio)borinic acid;ethanol;4-hydroxybenzoic acid;6-hydroxy-N-[3-[3-[(4-hydroxybenzoyl)amino]propylamino]propyl]naphthalene-2-carboxamide;6-hydroxynaphthalene-2-carboxylic acid;methane;dihydrate

C69H114BN9O17 — CID 159767038

IUPACN-[3-(3-aminopropylamino)propyl]-4-hydroxybenzamide;N'-(3-aminopropyl)propane-1,3-diamine;deuterio(tritio)borinic acid;ethanol;4-hydroxybenzoic acid;6-hydroxy-N-[3-[3-[(4-hydroxybenzoyl)amino]propylamino]propyl]naphthalene-2-carboxamide;6-hydroxynaphthalene-2-carboxylic acid;methane;dihydrate
SMILESC.C.C.C.CCO.CCO.NCCCNCCCN.NCCCNCCCNC(=O)c1ccc(O)cc1.O.O.O=C(NCCCNCCCNC(=O)c1ccc2cc(O)ccc2c1)c1ccc(O)cc1.O=C(O)c1ccc(O)cc1.O=C(O)c1ccc2cc(O)ccc2c1.[2H]B([3H])O
InChIInChI=1S/C24H27N3O4.C13H21N3O2.C11H8O3.C7H6O3.C6H17N3.2C2H6O.4CH4.BH3O.2H2O/c28-21-8-5-17(6-9-21)23(30)26-13-1-11-25-12-2-14-27-24(31)20-4-3-19-16-22(29)10-7-18(19)15-20;14-7-1-8-15-9-2-10-16-13(18)11-3-5-12(17)6-4-11;12-10-4-3-7-5-9(11(13)14)2-1-8(7)6-10;8-6-3-1-5(2-4-6)7(9)10;7-3-1-5-9-6-2-4-8;2*1-2-3;;;;;1-2;;/h3-10,15-16,25,28-29H,1-2,11-14H2,(H,26,30)(H,27,31);3-6,15,17H,1-2,7-10,14H2,(H,16,18);1-6,12H,(H,13,14);1-4,8H,(H,9,10);9H,1-8H2;2*3H,2H2,1H3;4*1H4;2H,1H2;2*1H2/i;;;;;;;;;;;1TD;;
InChIKeyQKWIVIOFUMBXGC-AMWCUPGASA-N
MW1355.54 g/mol
LogP5.26
Rot. Bonds26

About N-[3-(3-aminopropylamino)propyl]-4-hydroxybenzamide;N'-(3-aminopropyl)propane-1,3-diamine;deuterio(tritio)borinic acid;ethanol;4-hydroxybenzoic acid;6-hydroxy-N-[3-[3-[(4-hydroxybenzoyl)amino]propylamino]propyl]naphthalene-2-carboxamide;6-hydroxynaphthalene-2-carboxylic acid;methane;dihydrate

N-[3-(3-aminopropylamino)propyl]-4-hydroxybenzamide;N'-(3-aminopropyl)propane-1,3-diamine;deuterio(tritio)borinic acid;ethanol;4-hydroxybenzoic acid;6-hydroxy-N-[3-[3-[(4-hydroxybenzoyl)amino]propylamino]propyl]naphthalene-2-carboxamide;6-hydroxynaphthalene-2-carboxylic acid;methane;dihydrate (PubChem CID 159767038) has the molecular formula C69H114BN9O17 and a molecular weight of 1355.54 g/mol. Its IUPAC name is N-[3-(3-aminopropylamino)propyl]-4-hydroxybenzamide;N'-(3-aminopropyl)propane-1,3-diamine;deuterio(tritio)borinic acid;ethanol;4-hydroxybenzoic acid;6-hydroxy-N-[3-[3-[(4-hydroxybenzoyl)amino]propylamino]propyl]naphthalene-2-carboxamide;6-hydroxynaphthalene-2-carboxylic acid;methane;dihydrate.

Molecular Properties

Compound NameN-[3-(3-aminopropylamino)propyl]-4-hydroxybenzamide;N'-(3-aminopropyl)propane-1,3-diamine;deuterio(tritio)borinic acid;ethanol;4-hydroxybenzoic acid;6-hydroxy-N-[3-[3-[(4-hydroxybenzoyl)amino]propylamino]propyl]naphthalene-2-carboxamide;6-hydroxynaphthalene-2-carboxylic acid;methane;dihydrate
PubChem CID159767038
Molecular FormulaC69H114BN9O17
Molecular Weight1355.54 g/mol
Exact Mass1354.86
IUPAC NameN-[3-(3-aminopropylamino)propyl]-4-hydroxybenzamide;N'-(3-aminopropyl)propane-1,3-diamine;deuterio(tritio)borinic acid;ethanol;4-hydroxybenzoic acid;6-hydroxy-N-[3-[3-[(4-hydroxybenzoyl)amino]propylamino]propyl]naphthalene-2-carboxamide;6-hydroxynaphthalene-2-carboxylic acid;methane;dihydrate
SMILESC.C.C.C.CCO.CCO.NCCCNCCCN.NCCCNCCCNC(=O)c1ccc(O)cc1.O.O.O=C(NCCCNCCCNC(=O)c1ccc2cc(O)ccc2c1)c1ccc(O)cc1.O=C(O)c1ccc(O)cc1.O=C(O)c1ccc2cc(O)ccc2c1.[2H]B([3H])O
InChIInChI=1S/C24H27N3O4.C13H21N3O2.C11H8O3.C7H6O3.C6H17N3.2C2H6O.4CH4.BH3O.2H2O/c28-21-8-5-17(6-9-21)23(30)26-13-1-11-25-12-2-14-27-24(31)20-4-3-19-16-22(29)10-7-18(19)15-20;14-7-1-8-15-9-2-10-16-13(18)11-3-5-12(17)6-4-11;12-10-4-3-7-5-9(11(13)14)2-1-8(7)6-10;8-6-3-1-5(2-4-6)7(9)10;7-3-1-5-9-6-2-4-8;2*1-2-3;;;;;1-2;;/h3-10,15-16,25,28-29H,1-2,11-14H2,(H,26,30)(H,27,31);3-6,15,17H,1-2,7-10,14H2,(H,16,18);1-6,12H,(H,13,14);1-4,8H,(H,9,10);9H,1-8H2;2*3H,2H2,1H3;4*1H4;2H,1H2;2*1H2/i;;;;;;;;;;;1TD;;
InChIKeyQKWIVIOFUMBXGC-AMWCUPGASA-N
XLogP5.26
TPSA500.89 Ų
H-Bond Donors19
H-Bond Acceptors19
Rotatable Bonds26
Heavy Atoms96
Complexity—

Lipinski Rule of Five

4 violations

RuleValue
MW ≤ 5001355.54
LogP ≤ 55.26
H-Bond Donors ≤ 519
H-Bond Acceptors ≤ 1019

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'heavy_metal', 'substructure': 'N/A'}

Analyze N-[3-(3-aminopropylamino)propyl]-4-hydroxybenzamide;N'-(3-aminopropyl)propane-1,3-diamine;deuterio(tritio)borinic acid;ethanol;4-hydroxybenzoic acid;6-hydroxy-N-[3-[3-[(4-hydroxybenzoyl)amino]propylamino]propyl]naphthalene-2-carboxamide;6-hydroxynaphthalene-2-carboxylic acid;methane;dihydrate with MolForge

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Related Compounds

N-[3-[4-[3-(3-aminopropylamino)propylamino]butylamino]propyl]-4-hydroxybenzamide
CID 101205073
N-(3-aminopropyl)naphthalene-2-carboxamide
CID 24691516
6-(propylcarbamoyl)naphthalene-2-carboxylic acid
CID 139642234
N-(5-aminopentyl)-4-hydroxybenzamide
CID 11459592
N-[3-[3-[4-(3-aminopropylamino)butylamino]propylamino]propyl]-2,5-dihydroxybenzamide
CID 101205069
actinium;6-hydroxynaphthalene-2-carboxylic acid
CID 59891781
5-[[4-[4-(3-aminopropylamino)butylcarbamoyl]benzoyl]amino]-2-hydroxybenzoic acid
CID 78333493
N-(3-aminopropyl)-4-hydroxy-2-methylbenzamide
CID 107670534
CID 131885807
CID 131885807
N-decyl-4-hydroxybenzamide
CID 15277871
4-N-(3-aminopropyl)benzene-1,4-dicarboxamide
CID 11053215
N-pentylnaphthalene-2-carboxamide
CID 91722098

Frequently Asked Questions

What is the IUPAC name of N-[3-(3-aminopropylamino)propyl]-4-hydroxybenzamide;N'-(3-aminopropyl)propane-1,3-diamine;deuterio(tritio)borinic acid;ethanol;4-hydroxybenzoic acid;6-hydroxy-N-[3-[3-[(4-hydroxybenzoyl)amino]propylamino]propyl]naphthalene-2-carboxamide;6-hydroxynaphthalene-2-carboxylic acid;methane;dihydrate?
The IUPAC name of N-[3-(3-aminopropylamino)propyl]-4-hydroxybenzamide;N'-(3-aminopropyl)propane-1,3-diamine;deuterio(tritio)borinic acid;ethanol;4-hydroxybenzoic acid;6-hydroxy-N-[3-[3-[(4-hydroxybenzoyl)amino]propylamino]propyl]naphthalene-2-carboxamide;6-hydroxynaphthalene-2-carboxylic acid;methane;dihydrate (CID 159767038) is N-[3-(3-aminopropylamino)propyl]-4-hydroxybenzamide;N'-(3-aminopropyl)propane-1,3-diamine;deuterio(tritio)borinic acid;ethanol;4-hydroxybenzoic acid;6-hydroxy-N-[3-[3-[(4-hydroxybenzoyl)amino]propylamino]propyl]naphthalene-2-carboxamide;6-hydroxynaphthalene-2-carboxylic acid;methane;dihydrate.
What is the SMILES notation for N-[3-(3-aminopropylamino)propyl]-4-hydroxybenzamide;N'-(3-aminopropyl)propane-1,3-diamine;deuterio(tritio)borinic acid;ethanol;4-hydroxybenzoic acid;6-hydroxy-N-[3-[3-[(4-hydroxybenzoyl)amino]propylamino]propyl]naphthalene-2-carboxamide;6-hydroxynaphthalene-2-carboxylic acid;methane;dihydrate?
The canonical SMILES for N-[3-(3-aminopropylamino)propyl]-4-hydroxybenzamide;N'-(3-aminopropyl)propane-1,3-diamine;deuterio(tritio)borinic acid;ethanol;4-hydroxybenzoic acid;6-hydroxy-N-[3-[3-[(4-hydroxybenzoyl)amino]propylamino]propyl]naphthalene-2-carboxamide;6-hydroxynaphthalene-2-carboxylic acid;methane;dihydrate is C.C.C.C.CCO.CCO.NCCCNCCCN.NCCCNCCCNC(=O)c1ccc(O)cc1.O.O.O=C(NCCCNCCCNC(=O)c1ccc2cc(O)ccc2c1)c1ccc(O)cc1.O=C(O)c1ccc(O)cc1.O=C(O)c1ccc2cc(O)ccc2c1.[2H]B([3H])O.
What is the InChIKey of N-[3-(3-aminopropylamino)propyl]-4-hydroxybenzamide;N'-(3-aminopropyl)propane-1,3-diamine;deuterio(tritio)borinic acid;ethanol;4-hydroxybenzoic acid;6-hydroxy-N-[3-[3-[(4-hydroxybenzoyl)amino]propylamino]propyl]naphthalene-2-carboxamide;6-hydroxynaphthalene-2-carboxylic acid;methane;dihydrate?
The InChIKey is QKWIVIOFUMBXGC-AMWCUPGASA-N. The full InChI is InChI=1S/C24H27N3O4.C13H21N3O2.C11H8O3.C7H6O3.C6H17N3.2C2H6O.4CH4.BH3O.2H2O/c28-21-8-5-17(6-9-21)23(30)26-13-1-11-25-12-2-14-27-24(31)20-4-3-19-16-22(29)10-7-18(19)15-20;14-7-1-8-15-9-2-10-16-13(18)11-3-5-12(17)6-4-11;12-10-4-3-7-5-9(11(13)14)2-1-8(7)6-10;8-6-3-1-5(2-4-6)7(9)10;7-3-1-5-9-6-2-4-8;2*1-2-3;;;;;1-2;;/h3-10,15-16,25,28-29H,1-2,11-14H2,(H,26,30)(H,27,31);3-6,15,17H,1-2,7-10,14H2,(H,16,18);1-6,12H,(H,13,14);1-4,8H,(H,9,10);9H,1-8H2;2*3H,2H2,1H3;4*1H4;2H,1H2;2*1H2/i;;;;;;;;;;;1TD;;.
What are the key properties of N-[3-(3-aminopropylamino)propyl]-4-hydroxybenzamide;N'-(3-aminopropyl)propane-1,3-diamine;deuterio(tritio)borinic acid;ethanol;4-hydroxybenzoic acid;6-hydroxy-N-[3-[3-[(4-hydroxybenzoyl)amino]propylamino]propyl]naphthalene-2-carboxamide;6-hydroxynaphthalene-2-carboxylic acid;methane;dihydrate?
N-[3-(3-aminopropylamino)propyl]-4-hydroxybenzamide;N'-(3-aminopropyl)propane-1,3-diamine;deuterio(tritio)borinic acid;ethanol;4-hydroxybenzoic acid;6-hydroxy-N-[3-[3-[(4-hydroxybenzoyl)amino]propylamino]propyl]naphthalene-2-carboxamide;6-hydroxynaphthalene-2-carboxylic acid;methane;dihydrate has a molecular weight of 1355.54 g/mol, XLogP of 5.26, 26 rotatable bonds, 19 hydrogen bond donors, and 19 hydrogen bond acceptors.
Where does this data come from?
All data for N-[3-(3-aminopropylamino)propyl]-4-hydroxybenzamide;N'-(3-aminopropyl)propane-1,3-diamine;deuterio(tritio)borinic acid;ethanol;4-hydroxybenzoic acid;6-hydroxy-N-[3-[3-[(4-hydroxybenzoyl)amino]propylamino]propyl]naphthalene-2-carboxamide;6-hydroxynaphthalene-2-carboxylic acid;methane;dihydrate is sourced from PubChem (CID 159767038), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).