4-nitro-N-[1-[(2E,6E)-3,7,11-trimethyldodeca-2,6,10-trienyl]sulfanylpropan-2-yl]but-1-en-2-amine

C22H38N2O2S — CID 134568483

IUPAC4-nitro-N-[1-[(2E,6E)-3,7,11-trimethyldodeca-2,6,10-trienyl]sulfanylpropan-2-yl]but-1-en-2-amine
SMILESC=C(CC[N+](=O)[O-])NC(C)CSC/C=C(\C)CC/C=C(\C)CCC=C(C)C
InChIInChI=1S/C22H38N2O2S/c1-18(2)9-7-10-19(3)11-8-12-20(4)14-16-27-17-22(6)23-21(5)13-15-24(25)26/h9,11,14,22-23H,5,7-8,10,12-13,15-17H2,1-4,6H3/b19-11+,20-14+
InChIKeyBYYMNWOQTGHAHZ-CXBQNDLOSA-N
MW394.63 g/mol
LogP6.30
Rot. Bonds15

About 4-nitro-N-[1-[(2E,6E)-3,7,11-trimethyldodeca-2,6,10-trienyl]sulfanylpropan-2-yl]but-1-en-2-amine

4-nitro-N-[1-[(2E,6E)-3,7,11-trimethyldodeca-2,6,10-trienyl]sulfanylpropan-2-yl]but-1-en-2-amine (PubChem CID 134568483) has the molecular formula C22H38N2O2S and a molecular weight of 394.63 g/mol. Its IUPAC name is 4-nitro-N-[1-[(2E,6E)-3,7,11-trimethyldodeca-2,6,10-trienyl]sulfanylpropan-2-yl]but-1-en-2-amine.

Molecular Properties

Compound Name4-nitro-N-[1-[(2E,6E)-3,7,11-trimethyldodeca-2,6,10-trienyl]sulfanylpropan-2-yl]but-1-en-2-amine
PubChem CID134568483
Molecular FormulaC22H38N2O2S
Molecular Weight394.63 g/mol
Exact Mass394.27
IUPAC Name4-nitro-N-[1-[(2E,6E)-3,7,11-trimethyldodeca-2,6,10-trienyl]sulfanylpropan-2-yl]but-1-en-2-amine
SMILESC=C(CC[N+](=O)[O-])NC(C)CSC/C=C(\C)CC/C=C(\C)CCC=C(C)C
InChIInChI=1S/C22H38N2O2S/c1-18(2)9-7-10-19(3)11-8-12-20(4)14-16-27-17-22(6)23-21(5)13-15-24(25)26/h9,11,14,22-23H,5,7-8,10,12-13,15-17H2,1-4,6H3/b19-11+,20-14+
InChIKeyBYYMNWOQTGHAHZ-CXBQNDLOSA-N
XLogP6.30
TPSA55.17 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds15
Heavy Atoms27
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500394.63
LogP ≤ 56.30
H-Bond Donors ≤ 51
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': 'nitro_group', '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 4-nitro-N-[1-[(2E,6E)-3,7,11-trimethyldodeca-2,6,10-trienyl]sulfanylpropan-2-yl]but-1-en-2-amine?
The IUPAC name of 4-nitro-N-[1-[(2E,6E)-3,7,11-trimethyldodeca-2,6,10-trienyl]sulfanylpropan-2-yl]but-1-en-2-amine (CID 134568483) is 4-nitro-N-[1-[(2E,6E)-3,7,11-trimethyldodeca-2,6,10-trienyl]sulfanylpropan-2-yl]but-1-en-2-amine.
What is the SMILES notation for 4-nitro-N-[1-[(2E,6E)-3,7,11-trimethyldodeca-2,6,10-trienyl]sulfanylpropan-2-yl]but-1-en-2-amine?
The canonical SMILES for 4-nitro-N-[1-[(2E,6E)-3,7,11-trimethyldodeca-2,6,10-trienyl]sulfanylpropan-2-yl]but-1-en-2-amine is C=C(CC[N+](=O)[O-])NC(C)CSC/C=C(\C)CC/C=C(\C)CCC=C(C)C.
What is the InChIKey of 4-nitro-N-[1-[(2E,6E)-3,7,11-trimethyldodeca-2,6,10-trienyl]sulfanylpropan-2-yl]but-1-en-2-amine?
The InChIKey is BYYMNWOQTGHAHZ-CXBQNDLOSA-N. The full InChI is InChI=1S/C22H38N2O2S/c1-18(2)9-7-10-19(3)11-8-12-20(4)14-16-27-17-22(6)23-21(5)13-15-24(25)26/h9,11,14,22-23H,5,7-8,10,12-13,15-17H2,1-4,6H3/b19-11+,20-14+.
What are the key properties of 4-nitro-N-[1-[(2E,6E)-3,7,11-trimethyldodeca-2,6,10-trienyl]sulfanylpropan-2-yl]but-1-en-2-amine?
4-nitro-N-[1-[(2E,6E)-3,7,11-trimethyldodeca-2,6,10-trienyl]sulfanylpropan-2-yl]but-1-en-2-amine has a molecular weight of 394.63 g/mol, XLogP of 6.30, 15 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-nitro-N-[1-[(2E,6E)-3,7,11-trimethyldodeca-2,6,10-trienyl]sulfanylpropan-2-yl]but-1-en-2-amine is sourced from PubChem (CID 134568483), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).