1-N,1-N-diethyl-4-N-[(3E,5E)-8-methyl-5-prop-1-en-2-ylnona-1,3,5,7-tetraen-4-yl]pentane-1,4-diamine

C22H38N2 — CID 88900020

IUPAC1-N,1-N-diethyl-4-N-[(3E,5E)-8-methyl-5-prop-1-en-2-ylnona-1,3,5,7-tetraen-4-yl]pentane-1,4-diamine
SMILESC=C/C=C(NC(C)CCCN(CC)CC)\C(=C\C=C(C)C)C(=C)C
InChIInChI=1S/C22H38N2/c1-9-13-22(21(19(6)7)16-15-18(4)5)23-20(8)14-12-17-24(10-2)11-3/h9,13,15-16,20,23H,1,6,10-12,14,17H2,2-5,7-8H3/b21-16+,22-13+
InChIKeyPVPFBZPQMWIMSV-YVQQGHRUSA-N
MW330.56 g/mol
LogP5.63
Rot. Bonds12

About 1-N,1-N-diethyl-4-N-[(3E,5E)-8-methyl-5-prop-1-en-2-ylnona-1,3,5,7-tetraen-4-yl]pentane-1,4-diamine

1-N,1-N-diethyl-4-N-[(3E,5E)-8-methyl-5-prop-1-en-2-ylnona-1,3,5,7-tetraen-4-yl]pentane-1,4-diamine (PubChem CID 88900020) has the molecular formula C22H38N2 and a molecular weight of 330.56 g/mol. Its IUPAC name is 1-N,1-N-diethyl-4-N-[(3E,5E)-8-methyl-5-prop-1-en-2-ylnona-1,3,5,7-tetraen-4-yl]pentane-1,4-diamine.

Molecular Properties

Compound Name1-N,1-N-diethyl-4-N-[(3E,5E)-8-methyl-5-prop-1-en-2-ylnona-1,3,5,7-tetraen-4-yl]pentane-1,4-diamine
PubChem CID88900020
Molecular FormulaC22H38N2
Molecular Weight330.56 g/mol
Exact Mass330.30
IUPAC Name1-N,1-N-diethyl-4-N-[(3E,5E)-8-methyl-5-prop-1-en-2-ylnona-1,3,5,7-tetraen-4-yl]pentane-1,4-diamine
SMILESC=C/C=C(NC(C)CCCN(CC)CC)\C(=C\C=C(C)C)C(=C)C
InChIInChI=1S/C22H38N2/c1-9-13-22(21(19(6)7)16-15-18(4)5)23-20(8)14-12-17-24(10-2)11-3/h9,13,15-16,20,23H,1,6,10-12,14,17H2,2-5,7-8H3/b21-16+,22-13+
InChIKeyPVPFBZPQMWIMSV-YVQQGHRUSA-N
XLogP5.63
TPSA15.27 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds12
Heavy Atoms24
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500330.56
LogP ≤ 55.63
H-Bond Donors ≤ 51
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 1-N,1-N-diethyl-4-N-[(3E,5E)-8-methyl-5-prop-1-en-2-ylnona-1,3,5,7-tetraen-4-yl]pentane-1,4-diamine?
The IUPAC name of 1-N,1-N-diethyl-4-N-[(3E,5E)-8-methyl-5-prop-1-en-2-ylnona-1,3,5,7-tetraen-4-yl]pentane-1,4-diamine (CID 88900020) is 1-N,1-N-diethyl-4-N-[(3E,5E)-8-methyl-5-prop-1-en-2-ylnona-1,3,5,7-tetraen-4-yl]pentane-1,4-diamine.
What is the SMILES notation for 1-N,1-N-diethyl-4-N-[(3E,5E)-8-methyl-5-prop-1-en-2-ylnona-1,3,5,7-tetraen-4-yl]pentane-1,4-diamine?
The canonical SMILES for 1-N,1-N-diethyl-4-N-[(3E,5E)-8-methyl-5-prop-1-en-2-ylnona-1,3,5,7-tetraen-4-yl]pentane-1,4-diamine is C=C/C=C(NC(C)CCCN(CC)CC)\C(=C\C=C(C)C)C(=C)C.
What is the InChIKey of 1-N,1-N-diethyl-4-N-[(3E,5E)-8-methyl-5-prop-1-en-2-ylnona-1,3,5,7-tetraen-4-yl]pentane-1,4-diamine?
The InChIKey is PVPFBZPQMWIMSV-YVQQGHRUSA-N. The full InChI is InChI=1S/C22H38N2/c1-9-13-22(21(19(6)7)16-15-18(4)5)23-20(8)14-12-17-24(10-2)11-3/h9,13,15-16,20,23H,1,6,10-12,14,17H2,2-5,7-8H3/b21-16+,22-13+.
What are the key properties of 1-N,1-N-diethyl-4-N-[(3E,5E)-8-methyl-5-prop-1-en-2-ylnona-1,3,5,7-tetraen-4-yl]pentane-1,4-diamine?
1-N,1-N-diethyl-4-N-[(3E,5E)-8-methyl-5-prop-1-en-2-ylnona-1,3,5,7-tetraen-4-yl]pentane-1,4-diamine has a molecular weight of 330.56 g/mol, XLogP of 5.63, 12 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 1-N,1-N-diethyl-4-N-[(3E,5E)-8-methyl-5-prop-1-en-2-ylnona-1,3,5,7-tetraen-4-yl]pentane-1,4-diamine is sourced from PubChem (CID 88900020), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).