9-(cyclohexylmethyl)-3-methylidene-1-(4-methylphenyl)sulfonyl-5-(2-nitrophenyl)sulfonyl-1,5,9-triazacyclododecane;hydrochloride

C30H43ClN4O6S2 — CID 56658253

IUPAC9-(cyclohexylmethyl)-3-methylidene-1-(4-methylphenyl)sulfonyl-5-(2-nitrophenyl)sulfonyl-1,5,9-triazacyclododecane;hydrochloride
SMILESC=C1CN(S(=O)(=O)c2ccc(C)cc2)CCCN(CC2CCCCC2)CCCN(S(=O)(=O)c2ccccc2[N+](=O)[O-])C1.Cl
InChIInChI=1S/C30H42N4O6S2.ClH/c1-25-14-16-28(17-15-25)41(37,38)32-20-8-18-31(24-27-10-4-3-5-11-27)19-9-21-33(23-26(2)22-32)42(39,40)30-13-7-6-12-29(30)34(35)36;/h6-7,12-17,27H,2-5,8-11,18-24H2,1H3;1H
InChIKeyVCOFVEQQUSMUOK-UHFFFAOYSA-N
MW655.28 g/mol
LogP5.24
Rot. Bonds7

About 9-(cyclohexylmethyl)-3-methylidene-1-(4-methylphenyl)sulfonyl-5-(2-nitrophenyl)sulfonyl-1,5,9-triazacyclododecane;hydrochloride

9-(cyclohexylmethyl)-3-methylidene-1-(4-methylphenyl)sulfonyl-5-(2-nitrophenyl)sulfonyl-1,5,9-triazacyclododecane;hydrochloride (PubChem CID 56658253) has the molecular formula C30H43ClN4O6S2 and a molecular weight of 655.28 g/mol. Its IUPAC name is 9-(cyclohexylmethyl)-3-methylidene-1-(4-methylphenyl)sulfonyl-5-(2-nitrophenyl)sulfonyl-1,5,9-triazacyclododecane;hydrochloride.

Molecular Properties

Compound Name9-(cyclohexylmethyl)-3-methylidene-1-(4-methylphenyl)sulfonyl-5-(2-nitrophenyl)sulfonyl-1,5,9-triazacyclododecane;hydrochloride
PubChem CID56658253
Molecular FormulaC30H43ClN4O6S2
Molecular Weight655.28 g/mol
Exact Mass654.23
IUPAC Name9-(cyclohexylmethyl)-3-methylidene-1-(4-methylphenyl)sulfonyl-5-(2-nitrophenyl)sulfonyl-1,5,9-triazacyclododecane;hydrochloride
SMILESC=C1CN(S(=O)(=O)c2ccc(C)cc2)CCCN(CC2CCCCC2)CCCN(S(=O)(=O)c2ccccc2[N+](=O)[O-])C1.Cl
InChIInChI=1S/C30H42N4O6S2.ClH/c1-25-14-16-28(17-15-25)41(37,38)32-20-8-18-31(24-27-10-4-3-5-11-27)19-9-21-33(23-26(2)22-32)42(39,40)30-13-7-6-12-29(30)34(35)36;/h6-7,12-17,27H,2-5,8-11,18-24H2,1H3;1H
InChIKeyVCOFVEQQUSMUOK-UHFFFAOYSA-N
XLogP5.24
TPSA121.14 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds7
Heavy Atoms43
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500655.28
LogP ≤ 55.24
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 9-(cyclohexylmethyl)-3-methylidene-1-(4-methylphenyl)sulfonyl-5-(2-nitrophenyl)sulfonyl-1,5,9-triazacyclododecane;hydrochloride?
The IUPAC name of 9-(cyclohexylmethyl)-3-methylidene-1-(4-methylphenyl)sulfonyl-5-(2-nitrophenyl)sulfonyl-1,5,9-triazacyclododecane;hydrochloride (CID 56658253) is 9-(cyclohexylmethyl)-3-methylidene-1-(4-methylphenyl)sulfonyl-5-(2-nitrophenyl)sulfonyl-1,5,9-triazacyclododecane;hydrochloride.
What is the SMILES notation for 9-(cyclohexylmethyl)-3-methylidene-1-(4-methylphenyl)sulfonyl-5-(2-nitrophenyl)sulfonyl-1,5,9-triazacyclododecane;hydrochloride?
The canonical SMILES for 9-(cyclohexylmethyl)-3-methylidene-1-(4-methylphenyl)sulfonyl-5-(2-nitrophenyl)sulfonyl-1,5,9-triazacyclododecane;hydrochloride is C=C1CN(S(=O)(=O)c2ccc(C)cc2)CCCN(CC2CCCCC2)CCCN(S(=O)(=O)c2ccccc2[N+](=O)[O-])C1.Cl.
What is the InChIKey of 9-(cyclohexylmethyl)-3-methylidene-1-(4-methylphenyl)sulfonyl-5-(2-nitrophenyl)sulfonyl-1,5,9-triazacyclododecane;hydrochloride?
The InChIKey is VCOFVEQQUSMUOK-UHFFFAOYSA-N. The full InChI is InChI=1S/C30H42N4O6S2.ClH/c1-25-14-16-28(17-15-25)41(37,38)32-20-8-18-31(24-27-10-4-3-5-11-27)19-9-21-33(23-26(2)22-32)42(39,40)30-13-7-6-12-29(30)34(35)36;/h6-7,12-17,27H,2-5,8-11,18-24H2,1H3;1H.
What are the key properties of 9-(cyclohexylmethyl)-3-methylidene-1-(4-methylphenyl)sulfonyl-5-(2-nitrophenyl)sulfonyl-1,5,9-triazacyclododecane;hydrochloride?
9-(cyclohexylmethyl)-3-methylidene-1-(4-methylphenyl)sulfonyl-5-(2-nitrophenyl)sulfonyl-1,5,9-triazacyclododecane;hydrochloride has a molecular weight of 655.28 g/mol, XLogP of 5.24, 7 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 9-(cyclohexylmethyl)-3-methylidene-1-(4-methylphenyl)sulfonyl-5-(2-nitrophenyl)sulfonyl-1,5,9-triazacyclododecane;hydrochloride is sourced from PubChem (CID 56658253), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).