N-methyl-N'-[(4Z,6Z)-5,6,7-trimethylnona-1,4,6,8-tetraen-2-yl]propane-1,3-diamine

C16H28N2 — CID 130334737

IUPACN-methyl-N'-[(4Z,6Z)-5,6,7-trimethylnona-1,4,6,8-tetraen-2-yl]propane-1,3-diamine
SMILESC=C/C(C)=C(C)\C(C)=C/CC(=C)NCCCNC
InChIInChI=1S/C16H28N2/c1-7-13(2)16(5)14(3)9-10-15(4)18-12-8-11-17-6/h7,9,17-18H,1,4,8,10-12H2,2-3,5-6H3/b14-9-,16-13-
InChIKeyJNKZMTDXZBIITC-ZFNUHOEMSA-N
MW248.41 g/mol
LogP3.56
Rot. Bonds9

About N-methyl-N'-[(4Z,6Z)-5,6,7-trimethylnona-1,4,6,8-tetraen-2-yl]propane-1,3-diamine

N-methyl-N'-[(4Z,6Z)-5,6,7-trimethylnona-1,4,6,8-tetraen-2-yl]propane-1,3-diamine (PubChem CID 130334737) has the molecular formula C16H28N2 and a molecular weight of 248.41 g/mol. Its IUPAC name is N-methyl-N'-[(4Z,6Z)-5,6,7-trimethylnona-1,4,6,8-tetraen-2-yl]propane-1,3-diamine.

Molecular Properties

Compound NameN-methyl-N'-[(4Z,6Z)-5,6,7-trimethylnona-1,4,6,8-tetraen-2-yl]propane-1,3-diamine
PubChem CID130334737
Molecular FormulaC16H28N2
Molecular Weight248.41 g/mol
Exact Mass248.23
IUPAC NameN-methyl-N'-[(4Z,6Z)-5,6,7-trimethylnona-1,4,6,8-tetraen-2-yl]propane-1,3-diamine
SMILESC=C/C(C)=C(C)\C(C)=C/CC(=C)NCCCNC
InChIInChI=1S/C16H28N2/c1-7-13(2)16(5)14(3)9-10-15(4)18-12-8-11-17-6/h7,9,17-18H,1,4,8,10-12H2,2-3,5-6H3/b14-9-,16-13-
InChIKeyJNKZMTDXZBIITC-ZFNUHOEMSA-N
XLogP3.56
TPSA24.06 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds9
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500248.41
LogP ≤ 53.56
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 102

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-methyl-N'-[(4Z,6Z)-5,6,7-trimethylnona-1,4,6,8-tetraen-2-yl]propane-1,3-diamine?
The IUPAC name of N-methyl-N'-[(4Z,6Z)-5,6,7-trimethylnona-1,4,6,8-tetraen-2-yl]propane-1,3-diamine (CID 130334737) is N-methyl-N'-[(4Z,6Z)-5,6,7-trimethylnona-1,4,6,8-tetraen-2-yl]propane-1,3-diamine.
What is the SMILES notation for N-methyl-N'-[(4Z,6Z)-5,6,7-trimethylnona-1,4,6,8-tetraen-2-yl]propane-1,3-diamine?
The canonical SMILES for N-methyl-N'-[(4Z,6Z)-5,6,7-trimethylnona-1,4,6,8-tetraen-2-yl]propane-1,3-diamine is C=C/C(C)=C(C)\C(C)=C/CC(=C)NCCCNC.
What is the InChIKey of N-methyl-N'-[(4Z,6Z)-5,6,7-trimethylnona-1,4,6,8-tetraen-2-yl]propane-1,3-diamine?
The InChIKey is JNKZMTDXZBIITC-ZFNUHOEMSA-N. The full InChI is InChI=1S/C16H28N2/c1-7-13(2)16(5)14(3)9-10-15(4)18-12-8-11-17-6/h7,9,17-18H,1,4,8,10-12H2,2-3,5-6H3/b14-9-,16-13-.
What are the key properties of N-methyl-N'-[(4Z,6Z)-5,6,7-trimethylnona-1,4,6,8-tetraen-2-yl]propane-1,3-diamine?
N-methyl-N'-[(4Z,6Z)-5,6,7-trimethylnona-1,4,6,8-tetraen-2-yl]propane-1,3-diamine has a molecular weight of 248.41 g/mol, XLogP of 3.56, 9 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for N-methyl-N'-[(4Z,6Z)-5,6,7-trimethylnona-1,4,6,8-tetraen-2-yl]propane-1,3-diamine is sourced from PubChem (CID 130334737), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).