CID 158729484

C62H64N14Na2O12S2 — CID 158729484

IUPAC—
SMILESC.CCNc1nc2c(N)cc(-c3c(C)noc3C)cc2n1Cc1ccccc1.CCNc1nc2c([N+](=O)[O-])cc(-c3c(C)noc3C)cc2n1Cc1ccccc1.Cc1noc(C)c1-c1cc([N+](=O)[O-])c2[nH]c(=O)n(Cc3ccccc3)c2c1.O=S(=O)=S(=O)=O.[Na][Na]
InChIInChI=1S/C21H21N5O3.C21H23N5O.C19H16N4O4.CH4.2Na.O4S2/c1-4-22-21-23-20-17(25(21)12-15-8-6-5-7-9-15)10-16(11-18(20)26(27)28)19-13(2)24-29-14(19)3;1-4-23-21-24-20-17(22)10-16(19-13(2)25-27-14(19)3)11-18(20)26(21)12-15-8-6-5-7-9-15;1-11-17(12(2)27-21-11)14-8-15-18(16(9-14)23(25)26)20-19(24)22(15)10-13-6-4-3-5-7-13;;;;1-5(2)6(3)4/h5-11H,4,12H2,1-3H3,(H,22,23);5-11H,4,12,22H2,1-3H3,(H,23,24);3-9H,10H2,1-2H3,(H,20,24);1H4;;;
InChIKeyIKXJUZHGMNBYDU-UHFFFAOYSA-N
MW1307.39 g/mol
LogP11.16
Rot. Bonds15

About CID 158729484

CID 158729484 (PubChem CID 158729484) has the molecular formula C62H64N14Na2O12S2 and a molecular weight of 1307.39 g/mol.

Molecular Properties

Compound NameCID 158729484
PubChem CID158729484
Molecular FormulaC62H64N14Na2O12S2
Molecular Weight1307.39 g/mol
Exact Mass1306.41
IUPAC Name—
SMILESC.CCNc1nc2c(N)cc(-c3c(C)noc3C)cc2n1Cc1ccccc1.CCNc1nc2c([N+](=O)[O-])cc(-c3c(C)noc3C)cc2n1Cc1ccccc1.Cc1noc(C)c1-c1cc([N+](=O)[O-])c2[nH]c(=O)n(Cc3ccccc3)c2c1.O=S(=O)=S(=O)=O.[Na][Na]
InChIInChI=1S/C21H21N5O3.C21H23N5O.C19H16N4O4.CH4.2Na.O4S2/c1-4-22-21-23-20-17(25(21)12-15-8-6-5-7-9-15)10-16(11-18(20)26(27)28)19-13(2)24-29-14(19)3;1-4-23-21-24-20-17(22)10-16(19-13(2)25-27-14(19)3)11-18(20)26(21)12-15-8-6-5-7-9-15;1-11-17(12(2)27-21-11)14-8-15-18(16(9-14)23(25)26)20-19(24)22(15)10-13-6-4-3-5-7-13;;;;1-5(2)6(3)4/h5-11H,4,12H2,1-3H3,(H,22,23);5-11H,4,12,22H2,1-3H3,(H,23,24);3-9H,10H2,1-2H3,(H,20,24);1H4;;;
InChIKeyIKXJUZHGMNBYDU-UHFFFAOYSA-N
XLogP11.16
TPSA356.16 Ų
H-Bond Donors4
H-Bond Acceptors23
Rotatable Bonds15
Heavy Atoms92
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 5001307.39
LogP ≤ 511.16
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 1023

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'aniline', 'substructure': 'N/A'}, {'alert_name': 'nitro_group', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

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Related Compounds

7-amino-5-(3,5-dimethyl-1,2-oxazol-4-yl)-3-[(4-hydroxyphenyl)methyl]-1H-benzimidazol-2-one
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CID 157213885
CID 157213885
CID 162163358
CID 162163358
3-benzyl-5-(3,5-dimethyl-1,2-oxazol-4-yl)-1-ethylbenzimidazol-2-one
CID 121375958
4-(3-benzyl-1-methyl-7-nitro-2H-benzimidazol-5-yl)-3,5-dimethyl-1,2-oxazole
CID 141428052
1-benzyl-7-(3,5-dimethyl-1,2-oxazol-4-yl)quinoxalin-2-one
CID 87057244
1-[[1-benzyl-6-(3,5-dimethyl-1,2-oxazol-4-yl)imidazo[4,5-b]pyridin-2-yl]amino]-2-methylpropan-2-ol
CID 121375953
1-benzyl-N-(cyclohexylmethyl)-6-(3,5-dimethyl-1,2-oxazol-4-yl)imidazo[4,5-b]pyridin-2-amine
CID 121375835
6-(3,5-dimethyl-1,2-oxazol-4-yl)-N-ethyl-1-(1-phenylethyl)imidazo[4,5-b]pyridin-2-amine;6-(3,5-dimethyl-1,2-oxazol-4-yl)-1-(1-phenylethyl)-3H-imidazo[4,5-b]pyridin-2-one
CID 159121816
tert-butyl N-[1-benzyl-6-(3,5-dimethyl-1,2-oxazol-4-yl)-2-ethoxybenzimidazol-4-yl]carbamate
CID 121384123
1-benzyl-6-(3,5-dimethyl-1,2-oxazol-4-yl)-N-[(1-methylpiperidin-4-yl)methyl]imidazo[4,5-b]pyridin-2-amine
CID 121375942
4-(3-benzyl-2-chlorobenzimidazol-5-yl)-3,5-dimethyl-1,2-oxazole;3-benzyl-5-(3,5-dimethyl-1,2-oxazol-4-yl)-1H-benzimidazol-2-one;1-benzyl-6-(3,5-dimethyl-1,2-oxazol-4-yl)-N-pyridin-3-ylbenzimidazol-2-amine;phosphoryl trichloride
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Frequently Asked Questions

What is the IUPAC name of CID 158729484?
The IUPAC name of CID 158729484 (CID 158729484) is not available.
What is the SMILES notation for CID 158729484?
The canonical SMILES for CID 158729484 is C.CCNc1nc2c(N)cc(-c3c(C)noc3C)cc2n1Cc1ccccc1.CCNc1nc2c([N+](=O)[O-])cc(-c3c(C)noc3C)cc2n1Cc1ccccc1.Cc1noc(C)c1-c1cc([N+](=O)[O-])c2[nH]c(=O)n(Cc3ccccc3)c2c1.O=S(=O)=S(=O)=O.[Na][Na].
What is the InChIKey of CID 158729484?
The InChIKey is IKXJUZHGMNBYDU-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H21N5O3.C21H23N5O.C19H16N4O4.CH4.2Na.O4S2/c1-4-22-21-23-20-17(25(21)12-15-8-6-5-7-9-15)10-16(11-18(20)26(27)28)19-13(2)24-29-14(19)3;1-4-23-21-24-20-17(22)10-16(19-13(2)25-27-14(19)3)11-18(20)26(21)12-15-8-6-5-7-9-15;1-11-17(12(2)27-21-11)14-8-15-18(16(9-14)23(25)26)20-19(24)22(15)10-13-6-4-3-5-7-13;;;;1-5(2)6(3)4/h5-11H,4,12H2,1-3H3,(H,22,23);5-11H,4,12,22H2,1-3H3,(H,23,24);3-9H,10H2,1-2H3,(H,20,24);1H4;;;.
What are the key properties of CID 158729484?
CID 158729484 has a molecular weight of 1307.39 g/mol, XLogP of 11.16, 15 rotatable bonds, 4 hydrogen bond donors, and 23 hydrogen bond acceptors.
Where does this data come from?
All data for CID 158729484 is sourced from PubChem (CID 158729484), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).