1-N'-[(2E,4Z)-6-methylhepta-2,4,6-trien-3-yl]-1-N-[(3Z)-3-methylnona-3,6-dien-2-yl]propane-1,1-diamine

C21H36N2 — CID 134557949

IUPAC1-N'-[(2E,4Z)-6-methylhepta-2,4,6-trien-3-yl]-1-N-[(3Z)-3-methylnona-3,6-dien-2-yl]propane-1,1-diamine
SMILESC=C(C)/C=C\C(=C/C)NC(CC)NC(C)/C(C)=C\CC=CCC
InChIInChI=1S/C21H36N2/c1-8-11-12-13-14-18(6)19(7)22-21(10-3)23-20(9-2)16-15-17(4)5/h9,11-12,14-16,19,21-23H,4,8,10,13H2,1-3,5-7H3/b12-11?,16-15-,18-14-,20-9+
InChIKeySXFPVEMNPTZWKX-PYYPZPMKSA-N
MW316.53 g/mol
LogP5.63
Rot. Bonds11

About 1-N'-[(2E,4Z)-6-methylhepta-2,4,6-trien-3-yl]-1-N-[(3Z)-3-methylnona-3,6-dien-2-yl]propane-1,1-diamine

1-N'-[(2E,4Z)-6-methylhepta-2,4,6-trien-3-yl]-1-N-[(3Z)-3-methylnona-3,6-dien-2-yl]propane-1,1-diamine (PubChem CID 134557949) has the molecular formula C21H36N2 and a molecular weight of 316.53 g/mol. Its IUPAC name is 1-N'-[(2E,4Z)-6-methylhepta-2,4,6-trien-3-yl]-1-N-[(3Z)-3-methylnona-3,6-dien-2-yl]propane-1,1-diamine.

Molecular Properties

Compound Name1-N'-[(2E,4Z)-6-methylhepta-2,4,6-trien-3-yl]-1-N-[(3Z)-3-methylnona-3,6-dien-2-yl]propane-1,1-diamine
PubChem CID134557949
Molecular FormulaC21H36N2
Molecular Weight316.53 g/mol
Exact Mass316.29
IUPAC Name1-N'-[(2E,4Z)-6-methylhepta-2,4,6-trien-3-yl]-1-N-[(3Z)-3-methylnona-3,6-dien-2-yl]propane-1,1-diamine
SMILESC=C(C)/C=C\C(=C/C)NC(CC)NC(C)/C(C)=C\CC=CCC
InChIInChI=1S/C21H36N2/c1-8-11-12-13-14-18(6)19(7)22-21(10-3)23-20(9-2)16-15-17(4)5/h9,11-12,14-16,19,21-23H,4,8,10,13H2,1-3,5-7H3/b12-11?,16-15-,18-14-,20-9+
InChIKeySXFPVEMNPTZWKX-PYYPZPMKSA-N
XLogP5.63
TPSA24.06 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds11
Heavy Atoms23
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500316.53
LogP ≤ 55.63
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'het-C-het_not_in_ring', 'substructure': 'N/A'}, {'alert_name': 'isolated_alkene', 'substructure': 'N/A'}, {'alert_name': 'polyene', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 1-N'-[(2E,4Z)-6-methylhepta-2,4,6-trien-3-yl]-1-N-[(3Z)-3-methylnona-3,6-dien-2-yl]propane-1,1-diamine?
The IUPAC name of 1-N'-[(2E,4Z)-6-methylhepta-2,4,6-trien-3-yl]-1-N-[(3Z)-3-methylnona-3,6-dien-2-yl]propane-1,1-diamine (CID 134557949) is 1-N'-[(2E,4Z)-6-methylhepta-2,4,6-trien-3-yl]-1-N-[(3Z)-3-methylnona-3,6-dien-2-yl]propane-1,1-diamine.
What is the SMILES notation for 1-N'-[(2E,4Z)-6-methylhepta-2,4,6-trien-3-yl]-1-N-[(3Z)-3-methylnona-3,6-dien-2-yl]propane-1,1-diamine?
The canonical SMILES for 1-N'-[(2E,4Z)-6-methylhepta-2,4,6-trien-3-yl]-1-N-[(3Z)-3-methylnona-3,6-dien-2-yl]propane-1,1-diamine is C=C(C)/C=C\C(=C/C)NC(CC)NC(C)/C(C)=C\CC=CCC.
What is the InChIKey of 1-N'-[(2E,4Z)-6-methylhepta-2,4,6-trien-3-yl]-1-N-[(3Z)-3-methylnona-3,6-dien-2-yl]propane-1,1-diamine?
The InChIKey is SXFPVEMNPTZWKX-PYYPZPMKSA-N. The full InChI is InChI=1S/C21H36N2/c1-8-11-12-13-14-18(6)19(7)22-21(10-3)23-20(9-2)16-15-17(4)5/h9,11-12,14-16,19,21-23H,4,8,10,13H2,1-3,5-7H3/b12-11?,16-15-,18-14-,20-9+.
What are the key properties of 1-N'-[(2E,4Z)-6-methylhepta-2,4,6-trien-3-yl]-1-N-[(3Z)-3-methylnona-3,6-dien-2-yl]propane-1,1-diamine?
1-N'-[(2E,4Z)-6-methylhepta-2,4,6-trien-3-yl]-1-N-[(3Z)-3-methylnona-3,6-dien-2-yl]propane-1,1-diamine has a molecular weight of 316.53 g/mol, XLogP of 5.63, 11 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 1-N'-[(2E,4Z)-6-methylhepta-2,4,6-trien-3-yl]-1-N-[(3Z)-3-methylnona-3,6-dien-2-yl]propane-1,1-diamine is sourced from PubChem (CID 134557949), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).