CID 160834733

C36H52N7NaO15S2 — CID 160834733

IUPAC—
SMILESC.CCN.CNC(=O)C1CCC(CN2C(=O)C=CC2=O)CC1.N=S.O=C(ON1C(=O)CC(S(=O)(=O)[O-])C1=O)C1CCC(CN2C(=O)C=CC2=O)CC1.O=C1CCC(=O)N1O.[Na+]
InChIInChI=1S/C16H18N2O9S.C13H18N2O3.C4H5NO3.C2H7N.CH4.HNS.Na/c19-12-5-6-13(20)17(12)8-9-1-3-10(4-2-9)16(23)27-18-14(21)7-11(15(18)22)28(24,25)26;1-14-13(18)10-4-2-9(3-5-10)8-15-11(16)6-7-12(15)17;6-3-1-2-4(7)5(3)8;1-2-3;;1-2;/h5-6,9-11H,1-4,7-8H2,(H,24,25,26);6-7,9-10H,2-5,8H2,1H3,(H,14,18);8H,1-2H2;2-3H2,1H3;1H4;1H;/q;;;;;;+1/p-1
InChIKeyWHDFWNUCCDQUHI-UHFFFAOYSA-M
MW909.97 g/mol
LogP-3.26
Rot. Bonds8

About CID 160834733

CID 160834733 (PubChem CID 160834733) has the molecular formula C36H52N7NaO15S2 and a molecular weight of 909.97 g/mol.

Molecular Properties

Compound NameCID 160834733
PubChem CID160834733
Molecular FormulaC36H52N7NaO15S2
Molecular Weight909.97 g/mol
Exact Mass909.29
IUPAC Name—
SMILESC.CCN.CNC(=O)C1CCC(CN2C(=O)C=CC2=O)CC1.N=S.O=C(ON1C(=O)CC(S(=O)(=O)[O-])C1=O)C1CCC(CN2C(=O)C=CC2=O)CC1.O=C1CCC(=O)N1O.[Na+]
InChIInChI=1S/C16H18N2O9S.C13H18N2O3.C4H5NO3.C2H7N.CH4.HNS.Na/c19-12-5-6-13(20)17(12)8-9-1-3-10(4-2-9)16(23)27-18-14(21)7-11(15(18)22)28(24,25)26;1-14-13(18)10-4-2-9(3-5-10)8-15-11(16)6-7-12(15)17;6-3-1-2-4(7)5(3)8;1-2-3;;1-2;/h5-6,9-11H,1-4,7-8H2,(H,24,25,26);6-7,9-10H,2-5,8H2,1H3,(H,14,18);8H,1-2H2;2-3H2,1H3;1H4;1H;/q;;;;;;+1/p-1
InChIKeyWHDFWNUCCDQUHI-UHFFFAOYSA-M
XLogP-3.26
TPSA332.22 Ų
H-Bond Donors4
H-Bond Acceptors18
Rotatable Bonds8
Heavy Atoms61
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500909.97
LogP ≤ 5-3.26
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 1018

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'hydroxamic_acid', 'substructure': 'N/A'}, {'alert_name': 'phthalimide', 'substructure': 'N/A'}, {'alert_name': 'Sulfonic_acid_2', 'substructure': 'N/A'}

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Related Compounds

1-[(4-acetylcyclohexyl)methyl]pyrrole-2,5-dione;(2,5-dioxopyrrolidin-1-yl) 4-[(2,5-dioxopyrrol-1-yl)methyl]cyclohexane-1-carboxylate;1-hydroxypyrrolidine-2,5-dione;methane
CID 158681336
(2,5-dioxopyrrolidin-1-yl) 4-[(2,5-dioxopyrrol-1-yl)methyl]cyclohexane-1-carboxylate;ethane
CID 143724509
3-[4-[(2,5-dioxopyrrol-1-yl)methyl]cyclohexanecarbonyl]oxy-2,4-dioxocyclopentane-1-sulfonate;4-[(2,5-dioxopyrrol-1-yl)methyl]-N-methylcyclohexane-1-carboxamide;methanamine;methanethiol;N-methyl-4-[(3-methylsulfanyl-2,5-dioxopyrrolidin-1-yl)methyl]cyclohexane-1-carboxamide;tris(sulfanylidene(tritioimino)tungsten)
CID 160906190
(2,5-dioxopyrrol-1-yl) 4-[(2,5-dioxopyrrol-1-yl)methyl]cyclohexane-1-carboxylate
CID 11652864
2,5-dioxo-1-propanoyloxypyrrolidine-3-sulfonate
CID 23591794
(2,5-dioxopyrrolidin-1-yl) 3-[[4-[(2,5-dioxopyrrol-1-yl)methyl]cyclohexanecarbonyl]amino]-2-methylbutanoate
CID 130251799
6-aminohexanoic acid;(2,5-dioxopyrrolidin-1-yl) 4-[(2,5-dioxopyrrol-1-yl)methyl]cyclohexane-1-carboxylate;6-[[4-[(2,5-dioxopyrrol-1-yl)methyl]cyclohexanecarbonyl]amino]hexanoic acid
CID 157399231
4-[(2,5-dioxopyrrol-1-yl)methyl]cyclohexane-1-carbohydrazide
CID 4200874
sulfo 4-[(2,5-dioxopyrrol-1-yl)methyl]cyclohexane-1-carboxylate
CID 54540677
sodium;(2,5-dioxopyrrolidin-1-yl) 2-(2,5-dioxopyrrol-1-yl)acetate;(2,5-dioxopyrrolidin-1-yl) 4-(2,5-dioxopyrrol-1-yl)butanoate;(2,5-dioxopyrrolidin-1-yl) 3-(2,5-dioxopyrrol-1-yl)propanoate;1-[4-(2,5-dioxopyrrol-1-yl)butanoyloxy]-2,5-dioxopyrrolidine-3-sulfonate
CID 165073312
[6-(2,5-dioxopyrrolidin-1-yl)oxy-6-oxohexyl] 4-[(2,5-dioxopyrrol-1-yl)methyl]cyclohexane-1-carboxylate;methane
CID 143845139
(2,5-dioxopyrrolidin-1-yl) 4-[(2,5-dioxopyrrol-1-yl)methyl]cyclohexane-1-carboxylate;4-[(2,5-dioxopyrrol-1-yl)methyl]-N-[2-(2-prop-2-ynoxyethoxy)ethyl]cyclohexane-1-carboxamide
CID 163557067

Frequently Asked Questions

What is the IUPAC name of CID 160834733?
The IUPAC name of CID 160834733 (CID 160834733) is not available.
What is the SMILES notation for CID 160834733?
The canonical SMILES for CID 160834733 is C.CCN.CNC(=O)C1CCC(CN2C(=O)C=CC2=O)CC1.N=S.O=C(ON1C(=O)CC(S(=O)(=O)[O-])C1=O)C1CCC(CN2C(=O)C=CC2=O)CC1.O=C1CCC(=O)N1O.[Na+].
What is the InChIKey of CID 160834733?
The InChIKey is WHDFWNUCCDQUHI-UHFFFAOYSA-M. The full InChI is InChI=1S/C16H18N2O9S.C13H18N2O3.C4H5NO3.C2H7N.CH4.HNS.Na/c19-12-5-6-13(20)17(12)8-9-1-3-10(4-2-9)16(23)27-18-14(21)7-11(15(18)22)28(24,25)26;1-14-13(18)10-4-2-9(3-5-10)8-15-11(16)6-7-12(15)17;6-3-1-2-4(7)5(3)8;1-2-3;;1-2;/h5-6,9-11H,1-4,7-8H2,(H,24,25,26);6-7,9-10H,2-5,8H2,1H3,(H,14,18);8H,1-2H2;2-3H2,1H3;1H4;1H;/q;;;;;;+1/p-1.
What are the key properties of CID 160834733?
CID 160834733 has a molecular weight of 909.97 g/mol, XLogP of -3.26, 8 rotatable bonds, 4 hydrogen bond donors, and 18 hydrogen bond acceptors.
Where does this data come from?
All data for CID 160834733 is sourced from PubChem (CID 160834733), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).