(Z)-2-butyl-7-[2-[2-methyl-4-[(E)-6-(methylamino)hex-5-en-2-yl]-6-methylidenecyclohexa-1,3-dien-1-yl]prop-2-enylamino]hept-2-ene-1-thiol

C29H48N2S — CID 135233438

IUPAC(Z)-2-butyl-7-[2-[2-methyl-4-[(E)-6-(methylamino)hex-5-en-2-yl]-6-methylidenecyclohexa-1,3-dien-1-yl]prop-2-enylamino]hept-2-ene-1-thiol
SMILESC=C(CNCCCC/C=C(\CS)CCCC)C1=C(C)C=C(C(C)CC/C=C/NC)CC1=C
InChIInChI=1S/C29H48N2S/c1-7-8-15-27(22-32)16-10-9-12-18-31-21-26(5)29-24(3)19-28(20-25(29)4)23(2)14-11-13-17-30-6/h13,16-17,20,23,30-32H,3,5,7-12,14-15,18-19,21-22H2,1-2,4,6H3/b17-13+,27-16-
InChIKeyRXMVMFXKOSJJPQ-FZLPBURKSA-N
MW456.78 g/mol
LogP7.70
Rot. Bonds17

About (Z)-2-butyl-7-[2-[2-methyl-4-[(E)-6-(methylamino)hex-5-en-2-yl]-6-methylidenecyclohexa-1,3-dien-1-yl]prop-2-enylamino]hept-2-ene-1-thiol

(Z)-2-butyl-7-[2-[2-methyl-4-[(E)-6-(methylamino)hex-5-en-2-yl]-6-methylidenecyclohexa-1,3-dien-1-yl]prop-2-enylamino]hept-2-ene-1-thiol (PubChem CID 135233438) has the molecular formula C29H48N2S and a molecular weight of 456.78 g/mol. Its IUPAC name is (Z)-2-butyl-7-[2-[2-methyl-4-[(E)-6-(methylamino)hex-5-en-2-yl]-6-methylidenecyclohexa-1,3-dien-1-yl]prop-2-enylamino]hept-2-ene-1-thiol.

Molecular Properties

Compound Name(Z)-2-butyl-7-[2-[2-methyl-4-[(E)-6-(methylamino)hex-5-en-2-yl]-6-methylidenecyclohexa-1,3-dien-1-yl]prop-2-enylamino]hept-2-ene-1-thiol
PubChem CID135233438
Molecular FormulaC29H48N2S
Molecular Weight456.78 g/mol
Exact Mass456.35
IUPAC Name(Z)-2-butyl-7-[2-[2-methyl-4-[(E)-6-(methylamino)hex-5-en-2-yl]-6-methylidenecyclohexa-1,3-dien-1-yl]prop-2-enylamino]hept-2-ene-1-thiol
SMILESC=C(CNCCCC/C=C(\CS)CCCC)C1=C(C)C=C(C(C)CC/C=C/NC)CC1=C
InChIInChI=1S/C29H48N2S/c1-7-8-15-27(22-32)16-10-9-12-18-31-21-26(5)29-24(3)19-28(20-25(29)4)23(2)14-11-13-17-30-6/h13,16-17,20,23,30-32H,3,5,7-12,14-15,18-19,21-22H2,1-2,4,6H3/b17-13+,27-16-
InChIKeyRXMVMFXKOSJJPQ-FZLPBURKSA-N
XLogP7.70
TPSA24.06 Ų
H-Bond Donors3
H-Bond Acceptors3
Rotatable Bonds17
Heavy Atoms32
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500456.78
LogP ≤ 57.70
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of (Z)-2-butyl-7-[2-[2-methyl-4-[(E)-6-(methylamino)hex-5-en-2-yl]-6-methylidenecyclohexa-1,3-dien-1-yl]prop-2-enylamino]hept-2-ene-1-thiol?
The IUPAC name of (Z)-2-butyl-7-[2-[2-methyl-4-[(E)-6-(methylamino)hex-5-en-2-yl]-6-methylidenecyclohexa-1,3-dien-1-yl]prop-2-enylamino]hept-2-ene-1-thiol (CID 135233438) is (Z)-2-butyl-7-[2-[2-methyl-4-[(E)-6-(methylamino)hex-5-en-2-yl]-6-methylidenecyclohexa-1,3-dien-1-yl]prop-2-enylamino]hept-2-ene-1-thiol.
What is the SMILES notation for (Z)-2-butyl-7-[2-[2-methyl-4-[(E)-6-(methylamino)hex-5-en-2-yl]-6-methylidenecyclohexa-1,3-dien-1-yl]prop-2-enylamino]hept-2-ene-1-thiol?
The canonical SMILES for (Z)-2-butyl-7-[2-[2-methyl-4-[(E)-6-(methylamino)hex-5-en-2-yl]-6-methylidenecyclohexa-1,3-dien-1-yl]prop-2-enylamino]hept-2-ene-1-thiol is C=C(CNCCCC/C=C(\CS)CCCC)C1=C(C)C=C(C(C)CC/C=C/NC)CC1=C.
What is the InChIKey of (Z)-2-butyl-7-[2-[2-methyl-4-[(E)-6-(methylamino)hex-5-en-2-yl]-6-methylidenecyclohexa-1,3-dien-1-yl]prop-2-enylamino]hept-2-ene-1-thiol?
The InChIKey is RXMVMFXKOSJJPQ-FZLPBURKSA-N. The full InChI is InChI=1S/C29H48N2S/c1-7-8-15-27(22-32)16-10-9-12-18-31-21-26(5)29-24(3)19-28(20-25(29)4)23(2)14-11-13-17-30-6/h13,16-17,20,23,30-32H,3,5,7-12,14-15,18-19,21-22H2,1-2,4,6H3/b17-13+,27-16-.
What are the key properties of (Z)-2-butyl-7-[2-[2-methyl-4-[(E)-6-(methylamino)hex-5-en-2-yl]-6-methylidenecyclohexa-1,3-dien-1-yl]prop-2-enylamino]hept-2-ene-1-thiol?
(Z)-2-butyl-7-[2-[2-methyl-4-[(E)-6-(methylamino)hex-5-en-2-yl]-6-methylidenecyclohexa-1,3-dien-1-yl]prop-2-enylamino]hept-2-ene-1-thiol has a molecular weight of 456.78 g/mol, XLogP of 7.70, 17 rotatable bonds, 3 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (Z)-2-butyl-7-[2-[2-methyl-4-[(E)-6-(methylamino)hex-5-en-2-yl]-6-methylidenecyclohexa-1,3-dien-1-yl]prop-2-enylamino]hept-2-ene-1-thiol is sourced from PubChem (CID 135233438), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).