2-[(2Z,4E,6E,9Z)-7-cyclohexyl-2-ethenyl-5,6,11-trimethyl-8-propan-2-ylidenedodeca-2,4,6,9,11-pentaenyl]-N-methylaniline;methanethiol

C34H49NS — CID 143093877

IUPAC2-[(2Z,4E,6E,9Z)-7-cyclohexyl-2-ethenyl-5,6,11-trimethyl-8-propan-2-ylidenedodeca-2,4,6,9,11-pentaenyl]-N-methylaniline;methanethiol
SMILESC=C/C(=C\C=C(C)\C(C)=C(\C(/C=C\C(=C)C)=C(C)C)C1CCCCC1)Cc1ccccc1NC.CS
InChIInChI=1S/C33H45N.CH4S/c1-9-28(23-30-17-13-14-18-32(30)34-8)21-20-26(6)27(7)33(29-15-11-10-12-16-29)31(25(4)5)22-19-24(2)3;1-2/h9,13-14,17-22,29,34H,1-2,10-12,15-16,23H2,3-8H3;2H,1H3/b22-19-,26-20+,28-21+,33-27+;
InChIKeyBVTIRHUSPPHGAV-XOMNEWONSA-N
MW503.84 g/mol
LogP10.24
Rot. Bonds10

About 2-[(2Z,4E,6E,9Z)-7-cyclohexyl-2-ethenyl-5,6,11-trimethyl-8-propan-2-ylidenedodeca-2,4,6,9,11-pentaenyl]-N-methylaniline;methanethiol

2-[(2Z,4E,6E,9Z)-7-cyclohexyl-2-ethenyl-5,6,11-trimethyl-8-propan-2-ylidenedodeca-2,4,6,9,11-pentaenyl]-N-methylaniline;methanethiol (PubChem CID 143093877) has the molecular formula C34H49NS and a molecular weight of 503.84 g/mol. Its IUPAC name is 2-[(2Z,4E,6E,9Z)-7-cyclohexyl-2-ethenyl-5,6,11-trimethyl-8-propan-2-ylidenedodeca-2,4,6,9,11-pentaenyl]-N-methylaniline;methanethiol.

Molecular Properties

Compound Name2-[(2Z,4E,6E,9Z)-7-cyclohexyl-2-ethenyl-5,6,11-trimethyl-8-propan-2-ylidenedodeca-2,4,6,9,11-pentaenyl]-N-methylaniline;methanethiol
PubChem CID143093877
Molecular FormulaC34H49NS
Molecular Weight503.84 g/mol
Exact Mass503.36
IUPAC Name2-[(2Z,4E,6E,9Z)-7-cyclohexyl-2-ethenyl-5,6,11-trimethyl-8-propan-2-ylidenedodeca-2,4,6,9,11-pentaenyl]-N-methylaniline;methanethiol
SMILESC=C/C(=C\C=C(C)\C(C)=C(\C(/C=C\C(=C)C)=C(C)C)C1CCCCC1)Cc1ccccc1NC.CS
InChIInChI=1S/C33H45N.CH4S/c1-9-28(23-30-17-13-14-18-32(30)34-8)21-20-26(6)27(7)33(29-15-11-10-12-16-29)31(25(4)5)22-19-24(2)3;1-2/h9,13-14,17-22,29,34H,1-2,10-12,15-16,23H2,3-8H3;2H,1H3/b22-19-,26-20+,28-21+,33-27+;
InChIKeyBVTIRHUSPPHGAV-XOMNEWONSA-N
XLogP10.24
TPSA12.03 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds10
Heavy Atoms36
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500503.84
LogP ≤ 510.24
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'polyene', 'substructure': 'N/A'}, {'alert_name': 'thiol_2', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 2-[(2Z,4E,6E,9Z)-7-cyclohexyl-2-ethenyl-5,6,11-trimethyl-8-propan-2-ylidenedodeca-2,4,6,9,11-pentaenyl]-N-methylaniline;methanethiol?
The IUPAC name of 2-[(2Z,4E,6E,9Z)-7-cyclohexyl-2-ethenyl-5,6,11-trimethyl-8-propan-2-ylidenedodeca-2,4,6,9,11-pentaenyl]-N-methylaniline;methanethiol (CID 143093877) is 2-[(2Z,4E,6E,9Z)-7-cyclohexyl-2-ethenyl-5,6,11-trimethyl-8-propan-2-ylidenedodeca-2,4,6,9,11-pentaenyl]-N-methylaniline;methanethiol.
What is the SMILES notation for 2-[(2Z,4E,6E,9Z)-7-cyclohexyl-2-ethenyl-5,6,11-trimethyl-8-propan-2-ylidenedodeca-2,4,6,9,11-pentaenyl]-N-methylaniline;methanethiol?
The canonical SMILES for 2-[(2Z,4E,6E,9Z)-7-cyclohexyl-2-ethenyl-5,6,11-trimethyl-8-propan-2-ylidenedodeca-2,4,6,9,11-pentaenyl]-N-methylaniline;methanethiol is C=C/C(=C\C=C(C)\C(C)=C(\C(/C=C\C(=C)C)=C(C)C)C1CCCCC1)Cc1ccccc1NC.CS.
What is the InChIKey of 2-[(2Z,4E,6E,9Z)-7-cyclohexyl-2-ethenyl-5,6,11-trimethyl-8-propan-2-ylidenedodeca-2,4,6,9,11-pentaenyl]-N-methylaniline;methanethiol?
The InChIKey is BVTIRHUSPPHGAV-XOMNEWONSA-N. The full InChI is InChI=1S/C33H45N.CH4S/c1-9-28(23-30-17-13-14-18-32(30)34-8)21-20-26(6)27(7)33(29-15-11-10-12-16-29)31(25(4)5)22-19-24(2)3;1-2/h9,13-14,17-22,29,34H,1-2,10-12,15-16,23H2,3-8H3;2H,1H3/b22-19-,26-20+,28-21+,33-27+;.
What are the key properties of 2-[(2Z,4E,6E,9Z)-7-cyclohexyl-2-ethenyl-5,6,11-trimethyl-8-propan-2-ylidenedodeca-2,4,6,9,11-pentaenyl]-N-methylaniline;methanethiol?
2-[(2Z,4E,6E,9Z)-7-cyclohexyl-2-ethenyl-5,6,11-trimethyl-8-propan-2-ylidenedodeca-2,4,6,9,11-pentaenyl]-N-methylaniline;methanethiol has a molecular weight of 503.84 g/mol, XLogP of 10.24, 10 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(2Z,4E,6E,9Z)-7-cyclohexyl-2-ethenyl-5,6,11-trimethyl-8-propan-2-ylidenedodeca-2,4,6,9,11-pentaenyl]-N-methylaniline;methanethiol is sourced from PubChem (CID 143093877), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).