N'-[(3Z,6E,8Z)-8-[(2Z,4E,6E)-5-methylnona-2,4,6-trien-4-yl]sulfanyldeca-1,3,6,8-tetraen-2-yl]butane-1,4-diamine

C24H38N2S — CID 134172210

IUPACN'-[(3Z,6E,8Z)-8-[(2Z,4E,6E)-5-methylnona-2,4,6-trien-4-yl]sulfanyldeca-1,3,6,8-tetraen-2-yl]butane-1,4-diamine
SMILESC=C(/C=C\C/C=C/C(=C/C)SC(/C=C\C)=C(C)/C=C/CC)NCCCCN
InChIInChI=1S/C24H38N2S/c1-6-9-16-21(4)24(15-7-2)27-23(8-3)18-12-10-11-17-22(5)26-20-14-13-19-25/h7-9,11-12,15-18,26H,5-6,10,13-14,19-20,25H2,1-4H3/b15-7-,16-9+,17-11-,18-12+,23-8-,24-21+
InChIKeyBOVDQMVESHRFQV-XVYDXYMFSA-N
MW386.65 g/mol
LogP6.78
Rot. Bonds14

About N'-[(3Z,6E,8Z)-8-[(2Z,4E,6E)-5-methylnona-2,4,6-trien-4-yl]sulfanyldeca-1,3,6,8-tetraen-2-yl]butane-1,4-diamine

N'-[(3Z,6E,8Z)-8-[(2Z,4E,6E)-5-methylnona-2,4,6-trien-4-yl]sulfanyldeca-1,3,6,8-tetraen-2-yl]butane-1,4-diamine (PubChem CID 134172210) has the molecular formula C24H38N2S and a molecular weight of 386.65 g/mol. Its IUPAC name is N'-[(3Z,6E,8Z)-8-[(2Z,4E,6E)-5-methylnona-2,4,6-trien-4-yl]sulfanyldeca-1,3,6,8-tetraen-2-yl]butane-1,4-diamine.

Molecular Properties

Compound NameN'-[(3Z,6E,8Z)-8-[(2Z,4E,6E)-5-methylnona-2,4,6-trien-4-yl]sulfanyldeca-1,3,6,8-tetraen-2-yl]butane-1,4-diamine
PubChem CID134172210
Molecular FormulaC24H38N2S
Molecular Weight386.65 g/mol
Exact Mass386.28
IUPAC NameN'-[(3Z,6E,8Z)-8-[(2Z,4E,6E)-5-methylnona-2,4,6-trien-4-yl]sulfanyldeca-1,3,6,8-tetraen-2-yl]butane-1,4-diamine
SMILESC=C(/C=C\C/C=C/C(=C/C)SC(/C=C\C)=C(C)/C=C/CC)NCCCCN
InChIInChI=1S/C24H38N2S/c1-6-9-16-21(4)24(15-7-2)27-23(8-3)18-12-10-11-17-22(5)26-20-14-13-19-25/h7-9,11-12,15-18,26H,5-6,10,13-14,19-20,25H2,1-4H3/b15-7-,16-9+,17-11-,18-12+,23-8-,24-21+
InChIKeyBOVDQMVESHRFQV-XVYDXYMFSA-N
XLogP6.78
TPSA38.05 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds14
Heavy Atoms27
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500386.65
LogP ≤ 56.78
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of N'-[(3Z,6E,8Z)-8-[(2Z,4E,6E)-5-methylnona-2,4,6-trien-4-yl]sulfanyldeca-1,3,6,8-tetraen-2-yl]butane-1,4-diamine?
The IUPAC name of N'-[(3Z,6E,8Z)-8-[(2Z,4E,6E)-5-methylnona-2,4,6-trien-4-yl]sulfanyldeca-1,3,6,8-tetraen-2-yl]butane-1,4-diamine (CID 134172210) is N'-[(3Z,6E,8Z)-8-[(2Z,4E,6E)-5-methylnona-2,4,6-trien-4-yl]sulfanyldeca-1,3,6,8-tetraen-2-yl]butane-1,4-diamine.
What is the SMILES notation for N'-[(3Z,6E,8Z)-8-[(2Z,4E,6E)-5-methylnona-2,4,6-trien-4-yl]sulfanyldeca-1,3,6,8-tetraen-2-yl]butane-1,4-diamine?
The canonical SMILES for N'-[(3Z,6E,8Z)-8-[(2Z,4E,6E)-5-methylnona-2,4,6-trien-4-yl]sulfanyldeca-1,3,6,8-tetraen-2-yl]butane-1,4-diamine is C=C(/C=C\C/C=C/C(=C/C)SC(/C=C\C)=C(C)/C=C/CC)NCCCCN.
What is the InChIKey of N'-[(3Z,6E,8Z)-8-[(2Z,4E,6E)-5-methylnona-2,4,6-trien-4-yl]sulfanyldeca-1,3,6,8-tetraen-2-yl]butane-1,4-diamine?
The InChIKey is BOVDQMVESHRFQV-XVYDXYMFSA-N. The full InChI is InChI=1S/C24H38N2S/c1-6-9-16-21(4)24(15-7-2)27-23(8-3)18-12-10-11-17-22(5)26-20-14-13-19-25/h7-9,11-12,15-18,26H,5-6,10,13-14,19-20,25H2,1-4H3/b15-7-,16-9+,17-11-,18-12+,23-8-,24-21+.
What are the key properties of N'-[(3Z,6E,8Z)-8-[(2Z,4E,6E)-5-methylnona-2,4,6-trien-4-yl]sulfanyldeca-1,3,6,8-tetraen-2-yl]butane-1,4-diamine?
N'-[(3Z,6E,8Z)-8-[(2Z,4E,6E)-5-methylnona-2,4,6-trien-4-yl]sulfanyldeca-1,3,6,8-tetraen-2-yl]butane-1,4-diamine has a molecular weight of 386.65 g/mol, XLogP of 6.78, 14 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for N'-[(3Z,6E,8Z)-8-[(2Z,4E,6E)-5-methylnona-2,4,6-trien-4-yl]sulfanyldeca-1,3,6,8-tetraen-2-yl]butane-1,4-diamine is sourced from PubChem (CID 134172210), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).