N-[1-[(2Z,6E)-3-(2-ethenylhydrazinyl)-7,11-dimethyldodeca-2,6,10-trienyl]sulfanylpropan-2-yl]-3-methylhexa-1,5-dien-2-amine

C26H45N3S — CID 134568326

IUPACN-[1-[(2Z,6E)-3-(2-ethenylhydrazinyl)-7,11-dimethyldodeca-2,6,10-trienyl]sulfanylpropan-2-yl]-3-methylhexa-1,5-dien-2-amine
SMILESC=CCC(C)C(=C)NC(C)CSC/C=C(/CC/C=C(\C)CCC=C(C)C)NNC=C
InChIInChI=1S/C26H45N3S/c1-9-13-23(6)25(8)28-24(7)20-30-19-18-26(29-27-10-2)17-12-16-22(5)15-11-14-21(3)4/h9-10,14,16,18,23-24,27-29H,1-2,8,11-13,15,17,19-20H2,3-7H3/b22-16+,26-18-
InChIKeyRGBRBGKXCRMQCB-YAWFJDJOSA-N
MW431.73 g/mol
LogP7.02
Rot. Bonds18

About N-[1-[(2Z,6E)-3-(2-ethenylhydrazinyl)-7,11-dimethyldodeca-2,6,10-trienyl]sulfanylpropan-2-yl]-3-methylhexa-1,5-dien-2-amine

N-[1-[(2Z,6E)-3-(2-ethenylhydrazinyl)-7,11-dimethyldodeca-2,6,10-trienyl]sulfanylpropan-2-yl]-3-methylhexa-1,5-dien-2-amine (PubChem CID 134568326) has the molecular formula C26H45N3S and a molecular weight of 431.73 g/mol. Its IUPAC name is N-[1-[(2Z,6E)-3-(2-ethenylhydrazinyl)-7,11-dimethyldodeca-2,6,10-trienyl]sulfanylpropan-2-yl]-3-methylhexa-1,5-dien-2-amine.

Molecular Properties

Compound NameN-[1-[(2Z,6E)-3-(2-ethenylhydrazinyl)-7,11-dimethyldodeca-2,6,10-trienyl]sulfanylpropan-2-yl]-3-methylhexa-1,5-dien-2-amine
PubChem CID134568326
Molecular FormulaC26H45N3S
Molecular Weight431.73 g/mol
Exact Mass431.33
IUPAC NameN-[1-[(2Z,6E)-3-(2-ethenylhydrazinyl)-7,11-dimethyldodeca-2,6,10-trienyl]sulfanylpropan-2-yl]-3-methylhexa-1,5-dien-2-amine
SMILESC=CCC(C)C(=C)NC(C)CSC/C=C(/CC/C=C(\C)CCC=C(C)C)NNC=C
InChIInChI=1S/C26H45N3S/c1-9-13-23(6)25(8)28-24(7)20-30-19-18-26(29-27-10-2)17-12-16-22(5)15-11-14-21(3)4/h9-10,14,16,18,23-24,27-29H,1-2,8,11-13,15,17,19-20H2,3-7H3/b22-16+,26-18-
InChIKeyRGBRBGKXCRMQCB-YAWFJDJOSA-N
XLogP7.02
TPSA36.09 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds18
Heavy Atoms30
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500431.73
LogP ≤ 57.02
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'isolated_alkene', '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 N-[1-[(2Z,6E)-3-(2-ethenylhydrazinyl)-7,11-dimethyldodeca-2,6,10-trienyl]sulfanylpropan-2-yl]-3-methylhexa-1,5-dien-2-amine?
The IUPAC name of N-[1-[(2Z,6E)-3-(2-ethenylhydrazinyl)-7,11-dimethyldodeca-2,6,10-trienyl]sulfanylpropan-2-yl]-3-methylhexa-1,5-dien-2-amine (CID 134568326) is N-[1-[(2Z,6E)-3-(2-ethenylhydrazinyl)-7,11-dimethyldodeca-2,6,10-trienyl]sulfanylpropan-2-yl]-3-methylhexa-1,5-dien-2-amine.
What is the SMILES notation for N-[1-[(2Z,6E)-3-(2-ethenylhydrazinyl)-7,11-dimethyldodeca-2,6,10-trienyl]sulfanylpropan-2-yl]-3-methylhexa-1,5-dien-2-amine?
The canonical SMILES for N-[1-[(2Z,6E)-3-(2-ethenylhydrazinyl)-7,11-dimethyldodeca-2,6,10-trienyl]sulfanylpropan-2-yl]-3-methylhexa-1,5-dien-2-amine is C=CCC(C)C(=C)NC(C)CSC/C=C(/CC/C=C(\C)CCC=C(C)C)NNC=C.
What is the InChIKey of N-[1-[(2Z,6E)-3-(2-ethenylhydrazinyl)-7,11-dimethyldodeca-2,6,10-trienyl]sulfanylpropan-2-yl]-3-methylhexa-1,5-dien-2-amine?
The InChIKey is RGBRBGKXCRMQCB-YAWFJDJOSA-N. The full InChI is InChI=1S/C26H45N3S/c1-9-13-23(6)25(8)28-24(7)20-30-19-18-26(29-27-10-2)17-12-16-22(5)15-11-14-21(3)4/h9-10,14,16,18,23-24,27-29H,1-2,8,11-13,15,17,19-20H2,3-7H3/b22-16+,26-18-.
What are the key properties of N-[1-[(2Z,6E)-3-(2-ethenylhydrazinyl)-7,11-dimethyldodeca-2,6,10-trienyl]sulfanylpropan-2-yl]-3-methylhexa-1,5-dien-2-amine?
N-[1-[(2Z,6E)-3-(2-ethenylhydrazinyl)-7,11-dimethyldodeca-2,6,10-trienyl]sulfanylpropan-2-yl]-3-methylhexa-1,5-dien-2-amine has a molecular weight of 431.73 g/mol, XLogP of 7.02, 18 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-[1-[(2Z,6E)-3-(2-ethenylhydrazinyl)-7,11-dimethyldodeca-2,6,10-trienyl]sulfanylpropan-2-yl]-3-methylhexa-1,5-dien-2-amine is sourced from PubChem (CID 134568326), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).