(4S)-3-N-tert-butyl-2-N-[(7Z)-7-[(3E)-4,8-dimethylnona-3,7-dienyl]-4-methylidene-3,5,6,9-tetrahydro-2H-1,5,6-thiadiazonin-3-yl]-4-methylhex-1-ene-2,3-diamine

C29H52N4S — CID 134568377

IUPAC(4S)-3-N-tert-butyl-2-N-[(7Z)-7-[(3E)-4,8-dimethylnona-3,7-dienyl]-4-methylidene-3,5,6,9-tetrahydro-2H-1,5,6-thiadiazonin-3-yl]-4-methylhex-1-ene-2,3-diamine
SMILESC=C1NN/C(CC/C=C(\C)CCC=C(C)C)=C\CSCC1NC(=C)C(NC(C)(C)C)[C@@H](C)CC
InChIInChI=1S/C29H52N4S/c1-11-23(5)28(31-29(8,9)10)25(7)30-27-20-34-19-18-26(33-32-24(27)6)17-13-16-22(4)15-12-14-21(2)3/h14,16,18,23,27-28,30-33H,6-7,11-13,15,17,19-20H2,1-5,8-10H3/b22-16+,26-18-/t23-,27?,28?/m0/s1
InChIKeyWDHRTFILGGYQDY-XANFKCAQSA-N
MW488.83 g/mol
LogP6.97
Rot. Bonds12

About (4S)-3-N-tert-butyl-2-N-[(7Z)-7-[(3E)-4,8-dimethylnona-3,7-dienyl]-4-methylidene-3,5,6,9-tetrahydro-2H-1,5,6-thiadiazonin-3-yl]-4-methylhex-1-ene-2,3-diamine

(4S)-3-N-tert-butyl-2-N-[(7Z)-7-[(3E)-4,8-dimethylnona-3,7-dienyl]-4-methylidene-3,5,6,9-tetrahydro-2H-1,5,6-thiadiazonin-3-yl]-4-methylhex-1-ene-2,3-diamine (PubChem CID 134568377) has the molecular formula C29H52N4S and a molecular weight of 488.83 g/mol. Its IUPAC name is (4S)-3-N-tert-butyl-2-N-[(7Z)-7-[(3E)-4,8-dimethylnona-3,7-dienyl]-4-methylidene-3,5,6,9-tetrahydro-2H-1,5,6-thiadiazonin-3-yl]-4-methylhex-1-ene-2,3-diamine.

Molecular Properties

Compound Name(4S)-3-N-tert-butyl-2-N-[(7Z)-7-[(3E)-4,8-dimethylnona-3,7-dienyl]-4-methylidene-3,5,6,9-tetrahydro-2H-1,5,6-thiadiazonin-3-yl]-4-methylhex-1-ene-2,3-diamine
PubChem CID134568377
Molecular FormulaC29H52N4S
Molecular Weight488.83 g/mol
Exact Mass488.39
IUPAC Name(4S)-3-N-tert-butyl-2-N-[(7Z)-7-[(3E)-4,8-dimethylnona-3,7-dienyl]-4-methylidene-3,5,6,9-tetrahydro-2H-1,5,6-thiadiazonin-3-yl]-4-methylhex-1-ene-2,3-diamine
SMILESC=C1NN/C(CC/C=C(\C)CCC=C(C)C)=C\CSCC1NC(=C)C(NC(C)(C)C)[C@@H](C)CC
InChIInChI=1S/C29H52N4S/c1-11-23(5)28(31-29(8,9)10)25(7)30-27-20-34-19-18-26(33-32-24(27)6)17-13-16-22(4)15-12-14-21(2)3/h14,16,18,23,27-28,30-33H,6-7,11-13,15,17,19-20H2,1-5,8-10H3/b22-16+,26-18-/t23-,27?,28?/m0/s1
InChIKeyWDHRTFILGGYQDY-XANFKCAQSA-N
XLogP6.97
TPSA48.12 Ų
H-Bond Donors4
H-Bond Acceptors5
Rotatable Bonds12
Heavy Atoms34
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500488.83
LogP ≤ 56.97
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

Analyze (4S)-3-N-tert-butyl-2-N-[(7Z)-7-[(3E)-4,8-dimethylnona-3,7-dienyl]-4-methylidene-3,5,6,9-tetrahydro-2H-1,5,6-thiadiazonin-3-yl]-4-methylhex-1-ene-2,3-diamine with MolForge

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Related Compounds

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
5-methyl-3-N-prop-1-en-2-yl-2-N-[1-[(2E,6E)-3,7,11-trimethyldodeca-2,6,10-trienyl]sulfanylpropan-2-yl]hex-1-ene-2,3-diamine
CID 134568422
5-N-[1-[(2Z,6E)-7,11-dimethyl-3-(2-methylhydrazinyl)dodeca-2,6,10-trienyl]sulfanylbut-3-en-2-yl]hexa-1,5-diene-2,5-diamine
CID 134568436
5-methyl-2-N-[3-methyl-1-[(2E,6E)-3,7,11-trimethyldodeca-2,6,10-trienyl]sulfanylbut-3-en-2-yl]-3-N-prop-1-en-2-ylhex-1-ene-2,3-diamine
CID 134568463

Frequently Asked Questions

What is the IUPAC name of (4S)-3-N-tert-butyl-2-N-[(7Z)-7-[(3E)-4,8-dimethylnona-3,7-dienyl]-4-methylidene-3,5,6,9-tetrahydro-2H-1,5,6-thiadiazonin-3-yl]-4-methylhex-1-ene-2,3-diamine?
The IUPAC name of (4S)-3-N-tert-butyl-2-N-[(7Z)-7-[(3E)-4,8-dimethylnona-3,7-dienyl]-4-methylidene-3,5,6,9-tetrahydro-2H-1,5,6-thiadiazonin-3-yl]-4-methylhex-1-ene-2,3-diamine (CID 134568377) is (4S)-3-N-tert-butyl-2-N-[(7Z)-7-[(3E)-4,8-dimethylnona-3,7-dienyl]-4-methylidene-3,5,6,9-tetrahydro-2H-1,5,6-thiadiazonin-3-yl]-4-methylhex-1-ene-2,3-diamine.
What is the SMILES notation for (4S)-3-N-tert-butyl-2-N-[(7Z)-7-[(3E)-4,8-dimethylnona-3,7-dienyl]-4-methylidene-3,5,6,9-tetrahydro-2H-1,5,6-thiadiazonin-3-yl]-4-methylhex-1-ene-2,3-diamine?
The canonical SMILES for (4S)-3-N-tert-butyl-2-N-[(7Z)-7-[(3E)-4,8-dimethylnona-3,7-dienyl]-4-methylidene-3,5,6,9-tetrahydro-2H-1,5,6-thiadiazonin-3-yl]-4-methylhex-1-ene-2,3-diamine is C=C1NN/C(CC/C=C(\C)CCC=C(C)C)=C\CSCC1NC(=C)C(NC(C)(C)C)[C@@H](C)CC.
What is the InChIKey of (4S)-3-N-tert-butyl-2-N-[(7Z)-7-[(3E)-4,8-dimethylnona-3,7-dienyl]-4-methylidene-3,5,6,9-tetrahydro-2H-1,5,6-thiadiazonin-3-yl]-4-methylhex-1-ene-2,3-diamine?
The InChIKey is WDHRTFILGGYQDY-XANFKCAQSA-N. The full InChI is InChI=1S/C29H52N4S/c1-11-23(5)28(31-29(8,9)10)25(7)30-27-20-34-19-18-26(33-32-24(27)6)17-13-16-22(4)15-12-14-21(2)3/h14,16,18,23,27-28,30-33H,6-7,11-13,15,17,19-20H2,1-5,8-10H3/b22-16+,26-18-/t23-,27?,28?/m0/s1.
What are the key properties of (4S)-3-N-tert-butyl-2-N-[(7Z)-7-[(3E)-4,8-dimethylnona-3,7-dienyl]-4-methylidene-3,5,6,9-tetrahydro-2H-1,5,6-thiadiazonin-3-yl]-4-methylhex-1-ene-2,3-diamine?
(4S)-3-N-tert-butyl-2-N-[(7Z)-7-[(3E)-4,8-dimethylnona-3,7-dienyl]-4-methylidene-3,5,6,9-tetrahydro-2H-1,5,6-thiadiazonin-3-yl]-4-methylhex-1-ene-2,3-diamine has a molecular weight of 488.83 g/mol, XLogP of 6.97, 12 rotatable bonds, 4 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (4S)-3-N-tert-butyl-2-N-[(7Z)-7-[(3E)-4,8-dimethylnona-3,7-dienyl]-4-methylidene-3,5,6,9-tetrahydro-2H-1,5,6-thiadiazonin-3-yl]-4-methylhex-1-ene-2,3-diamine is sourced from PubChem (CID 134568377), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).