N'-[(3E)-4-chloropenta-1,3-dien-2-yl]-N'-[(3Z)-hexa-1,3,5-trien-2-yl]-N,N-dimethylpropane-1,3-diamine

C16H25ClN2 — CID 59103722

IUPACN'-[(3E)-4-chloropenta-1,3-dien-2-yl]-N'-[(3Z)-hexa-1,3,5-trien-2-yl]-N,N-dimethylpropane-1,3-diamine
SMILESC=C/C=C\C(=C)N(CCCN(C)C)C(=C)/C=C(\C)Cl
InChIInChI=1S/C16H25ClN2/c1-7-8-10-15(3)19(12-9-11-18(5)6)16(4)13-14(2)17/h7-8,10,13H,1,3-4,9,11-12H2,2,5-6H3/b10-8-,14-13+
InChIKeyIWDLKZYQCTVSRO-PHQHADLFSA-N
MW280.84 g/mol
LogP4.15
Rot. Bonds9

About N'-[(3E)-4-chloropenta-1,3-dien-2-yl]-N'-[(3Z)-hexa-1,3,5-trien-2-yl]-N,N-dimethylpropane-1,3-diamine

N'-[(3E)-4-chloropenta-1,3-dien-2-yl]-N'-[(3Z)-hexa-1,3,5-trien-2-yl]-N,N-dimethylpropane-1,3-diamine (PubChem CID 59103722) has the molecular formula C16H25ClN2 and a molecular weight of 280.84 g/mol. Its IUPAC name is N'-[(3E)-4-chloropenta-1,3-dien-2-yl]-N'-[(3Z)-hexa-1,3,5-trien-2-yl]-N,N-dimethylpropane-1,3-diamine.

Molecular Properties

Compound NameN'-[(3E)-4-chloropenta-1,3-dien-2-yl]-N'-[(3Z)-hexa-1,3,5-trien-2-yl]-N,N-dimethylpropane-1,3-diamine
PubChem CID59103722
Molecular FormulaC16H25ClN2
Molecular Weight280.84 g/mol
Exact Mass280.17
IUPAC NameN'-[(3E)-4-chloropenta-1,3-dien-2-yl]-N'-[(3Z)-hexa-1,3,5-trien-2-yl]-N,N-dimethylpropane-1,3-diamine
SMILESC=C/C=C\C(=C)N(CCCN(C)C)C(=C)/C=C(\C)Cl
InChIInChI=1S/C16H25ClN2/c1-7-8-10-15(3)19(12-9-11-18(5)6)16(4)13-14(2)17/h7-8,10,13H,1,3-4,9,11-12H2,2,5-6H3/b10-8-,14-13+
InChIKeyIWDLKZYQCTVSRO-PHQHADLFSA-N
XLogP4.15
TPSA6.48 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds9
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500280.84
LogP ≤ 54.15
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of N'-[(3E)-4-chloropenta-1,3-dien-2-yl]-N'-[(3Z)-hexa-1,3,5-trien-2-yl]-N,N-dimethylpropane-1,3-diamine?
The IUPAC name of N'-[(3E)-4-chloropenta-1,3-dien-2-yl]-N'-[(3Z)-hexa-1,3,5-trien-2-yl]-N,N-dimethylpropane-1,3-diamine (CID 59103722) is N'-[(3E)-4-chloropenta-1,3-dien-2-yl]-N'-[(3Z)-hexa-1,3,5-trien-2-yl]-N,N-dimethylpropane-1,3-diamine.
What is the SMILES notation for N'-[(3E)-4-chloropenta-1,3-dien-2-yl]-N'-[(3Z)-hexa-1,3,5-trien-2-yl]-N,N-dimethylpropane-1,3-diamine?
The canonical SMILES for N'-[(3E)-4-chloropenta-1,3-dien-2-yl]-N'-[(3Z)-hexa-1,3,5-trien-2-yl]-N,N-dimethylpropane-1,3-diamine is C=C/C=C\C(=C)N(CCCN(C)C)C(=C)/C=C(\C)Cl.
What is the InChIKey of N'-[(3E)-4-chloropenta-1,3-dien-2-yl]-N'-[(3Z)-hexa-1,3,5-trien-2-yl]-N,N-dimethylpropane-1,3-diamine?
The InChIKey is IWDLKZYQCTVSRO-PHQHADLFSA-N. The full InChI is InChI=1S/C16H25ClN2/c1-7-8-10-15(3)19(12-9-11-18(5)6)16(4)13-14(2)17/h7-8,10,13H,1,3-4,9,11-12H2,2,5-6H3/b10-8-,14-13+.
What are the key properties of N'-[(3E)-4-chloropenta-1,3-dien-2-yl]-N'-[(3Z)-hexa-1,3,5-trien-2-yl]-N,N-dimethylpropane-1,3-diamine?
N'-[(3E)-4-chloropenta-1,3-dien-2-yl]-N'-[(3Z)-hexa-1,3,5-trien-2-yl]-N,N-dimethylpropane-1,3-diamine has a molecular weight of 280.84 g/mol, XLogP of 4.15, 9 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for N'-[(3E)-4-chloropenta-1,3-dien-2-yl]-N'-[(3Z)-hexa-1,3,5-trien-2-yl]-N,N-dimethylpropane-1,3-diamine is sourced from PubChem (CID 59103722), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).