9-(cyclohexylmethyl)-1,5-bis[(4-methoxyphenyl)sulfonyl]-3-methylidene-1,5,9-triazacyclododecane;hydrochloride

C31H46ClN3O6S2 — CID 53466267

IUPAC9-(cyclohexylmethyl)-1,5-bis[(4-methoxyphenyl)sulfonyl]-3-methylidene-1,5,9-triazacyclododecane;hydrochloride
SMILESC=C1CN(S(=O)(=O)c2ccc(OC)cc2)CCCN(CC2CCCCC2)CCCN(S(=O)(=O)c2ccc(OC)cc2)C1.Cl
InChIInChI=1S/C31H45N3O6S2.ClH/c1-26-23-33(41(35,36)30-15-11-28(39-2)12-16-30)21-7-19-32(25-27-9-5-4-6-10-27)20-8-22-34(24-26)42(37,38)31-17-13-29(40-3)14-18-31;/h11-18,27H,1,4-10,19-25H2,2-3H3;1H
InChIKeyWBUZANQTNLKBKN-UHFFFAOYSA-N
MW656.31 g/mol
LogP5.04
Rot. Bonds8

About 9-(cyclohexylmethyl)-1,5-bis[(4-methoxyphenyl)sulfonyl]-3-methylidene-1,5,9-triazacyclododecane;hydrochloride

9-(cyclohexylmethyl)-1,5-bis[(4-methoxyphenyl)sulfonyl]-3-methylidene-1,5,9-triazacyclododecane;hydrochloride (PubChem CID 53466267) has the molecular formula C31H46ClN3O6S2 and a molecular weight of 656.31 g/mol. Its IUPAC name is 9-(cyclohexylmethyl)-1,5-bis[(4-methoxyphenyl)sulfonyl]-3-methylidene-1,5,9-triazacyclododecane;hydrochloride.

Molecular Properties

Compound Name9-(cyclohexylmethyl)-1,5-bis[(4-methoxyphenyl)sulfonyl]-3-methylidene-1,5,9-triazacyclododecane;hydrochloride
PubChem CID53466267
Molecular FormulaC31H46ClN3O6S2
Molecular Weight656.31 g/mol
Exact Mass655.25
IUPAC Name9-(cyclohexylmethyl)-1,5-bis[(4-methoxyphenyl)sulfonyl]-3-methylidene-1,5,9-triazacyclododecane;hydrochloride
SMILESC=C1CN(S(=O)(=O)c2ccc(OC)cc2)CCCN(CC2CCCCC2)CCCN(S(=O)(=O)c2ccc(OC)cc2)C1.Cl
InChIInChI=1S/C31H45N3O6S2.ClH/c1-26-23-33(41(35,36)30-15-11-28(39-2)12-16-30)21-7-19-32(25-27-9-5-4-6-10-27)20-8-22-34(24-26)42(37,38)31-17-13-29(40-3)14-18-31;/h11-18,27H,1,4-10,19-25H2,2-3H3;1H
InChIKeyWBUZANQTNLKBKN-UHFFFAOYSA-N
XLogP5.04
TPSA96.46 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds8
Heavy Atoms43
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500656.31
LogP ≤ 55.04
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 9-(cyclohexylmethyl)-1,5-bis[(4-methoxyphenyl)sulfonyl]-3-methylidene-1,5,9-triazacyclododecane;hydrochloride?
The IUPAC name of 9-(cyclohexylmethyl)-1,5-bis[(4-methoxyphenyl)sulfonyl]-3-methylidene-1,5,9-triazacyclododecane;hydrochloride (CID 53466267) is 9-(cyclohexylmethyl)-1,5-bis[(4-methoxyphenyl)sulfonyl]-3-methylidene-1,5,9-triazacyclododecane;hydrochloride.
What is the SMILES notation for 9-(cyclohexylmethyl)-1,5-bis[(4-methoxyphenyl)sulfonyl]-3-methylidene-1,5,9-triazacyclododecane;hydrochloride?
The canonical SMILES for 9-(cyclohexylmethyl)-1,5-bis[(4-methoxyphenyl)sulfonyl]-3-methylidene-1,5,9-triazacyclododecane;hydrochloride is C=C1CN(S(=O)(=O)c2ccc(OC)cc2)CCCN(CC2CCCCC2)CCCN(S(=O)(=O)c2ccc(OC)cc2)C1.Cl.
What is the InChIKey of 9-(cyclohexylmethyl)-1,5-bis[(4-methoxyphenyl)sulfonyl]-3-methylidene-1,5,9-triazacyclododecane;hydrochloride?
The InChIKey is WBUZANQTNLKBKN-UHFFFAOYSA-N. The full InChI is InChI=1S/C31H45N3O6S2.ClH/c1-26-23-33(41(35,36)30-15-11-28(39-2)12-16-30)21-7-19-32(25-27-9-5-4-6-10-27)20-8-22-34(24-26)42(37,38)31-17-13-29(40-3)14-18-31;/h11-18,27H,1,4-10,19-25H2,2-3H3;1H.
What are the key properties of 9-(cyclohexylmethyl)-1,5-bis[(4-methoxyphenyl)sulfonyl]-3-methylidene-1,5,9-triazacyclododecane;hydrochloride?
9-(cyclohexylmethyl)-1,5-bis[(4-methoxyphenyl)sulfonyl]-3-methylidene-1,5,9-triazacyclododecane;hydrochloride has a molecular weight of 656.31 g/mol, XLogP of 5.04, 8 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 9-(cyclohexylmethyl)-1,5-bis[(4-methoxyphenyl)sulfonyl]-3-methylidene-1,5,9-triazacyclododecane;hydrochloride is sourced from PubChem (CID 53466267), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).