(5E,7Z,9Z)-2-N-(2-aminoprop-2-enyl)-3-N-but-1-en-2-ylundeca-1,5,7,9-tetraene-2,3-diamine

C18H29N3 — CID 169192599

IUPAC(5E,7Z,9Z)-2-N-(2-aminoprop-2-enyl)-3-N-but-1-en-2-ylundeca-1,5,7,9-tetraene-2,3-diamine
SMILESC=C(N)CNC(=C)C(C/C=C/C=C\C=C/C)NC(=C)CC
InChIInChI=1S/C18H29N3/c1-6-8-9-10-11-12-13-18(21-16(4)7-2)17(5)20-14-15(3)19/h6,8-12,18,20-21H,3-5,7,13-14,19H2,1-2H3/b8-6-,10-9-,12-11+
InChIKeyXPFWMJVWTWBXTC-TYMHJJGGSA-N
MW287.45 g/mol
LogP3.52
Rot. Bonds11

About (5E,7Z,9Z)-2-N-(2-aminoprop-2-enyl)-3-N-but-1-en-2-ylundeca-1,5,7,9-tetraene-2,3-diamine

(5E,7Z,9Z)-2-N-(2-aminoprop-2-enyl)-3-N-but-1-en-2-ylundeca-1,5,7,9-tetraene-2,3-diamine (PubChem CID 169192599) has the molecular formula C18H29N3 and a molecular weight of 287.45 g/mol. Its IUPAC name is (5E,7Z,9Z)-2-N-(2-aminoprop-2-enyl)-3-N-but-1-en-2-ylundeca-1,5,7,9-tetraene-2,3-diamine.

Molecular Properties

Compound Name(5E,7Z,9Z)-2-N-(2-aminoprop-2-enyl)-3-N-but-1-en-2-ylundeca-1,5,7,9-tetraene-2,3-diamine
PubChem CID169192599
Molecular FormulaC18H29N3
Molecular Weight287.45 g/mol
Exact Mass287.24
IUPAC Name(5E,7Z,9Z)-2-N-(2-aminoprop-2-enyl)-3-N-but-1-en-2-ylundeca-1,5,7,9-tetraene-2,3-diamine
SMILESC=C(N)CNC(=C)C(C/C=C/C=C\C=C/C)NC(=C)CC
InChIInChI=1S/C18H29N3/c1-6-8-9-10-11-12-13-18(21-16(4)7-2)17(5)20-14-15(3)19/h6,8-12,18,20-21H,3-5,7,13-14,19H2,1-2H3/b8-6-,10-9-,12-11+
InChIKeyXPFWMJVWTWBXTC-TYMHJJGGSA-N
XLogP3.52
TPSA50.08 Ų
H-Bond Donors3
H-Bond Acceptors3
Rotatable Bonds11
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500287.45
LogP ≤ 53.52
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of (5E,7Z,9Z)-2-N-(2-aminoprop-2-enyl)-3-N-but-1-en-2-ylundeca-1,5,7,9-tetraene-2,3-diamine?
The IUPAC name of (5E,7Z,9Z)-2-N-(2-aminoprop-2-enyl)-3-N-but-1-en-2-ylundeca-1,5,7,9-tetraene-2,3-diamine (CID 169192599) is (5E,7Z,9Z)-2-N-(2-aminoprop-2-enyl)-3-N-but-1-en-2-ylundeca-1,5,7,9-tetraene-2,3-diamine.
What is the SMILES notation for (5E,7Z,9Z)-2-N-(2-aminoprop-2-enyl)-3-N-but-1-en-2-ylundeca-1,5,7,9-tetraene-2,3-diamine?
The canonical SMILES for (5E,7Z,9Z)-2-N-(2-aminoprop-2-enyl)-3-N-but-1-en-2-ylundeca-1,5,7,9-tetraene-2,3-diamine is C=C(N)CNC(=C)C(C/C=C/C=C\C=C/C)NC(=C)CC.
What is the InChIKey of (5E,7Z,9Z)-2-N-(2-aminoprop-2-enyl)-3-N-but-1-en-2-ylundeca-1,5,7,9-tetraene-2,3-diamine?
The InChIKey is XPFWMJVWTWBXTC-TYMHJJGGSA-N. The full InChI is InChI=1S/C18H29N3/c1-6-8-9-10-11-12-13-18(21-16(4)7-2)17(5)20-14-15(3)19/h6,8-12,18,20-21H,3-5,7,13-14,19H2,1-2H3/b8-6-,10-9-,12-11+.
What are the key properties of (5E,7Z,9Z)-2-N-(2-aminoprop-2-enyl)-3-N-but-1-en-2-ylundeca-1,5,7,9-tetraene-2,3-diamine?
(5E,7Z,9Z)-2-N-(2-aminoprop-2-enyl)-3-N-but-1-en-2-ylundeca-1,5,7,9-tetraene-2,3-diamine has a molecular weight of 287.45 g/mol, XLogP of 3.52, 11 rotatable bonds, 3 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (5E,7Z,9Z)-2-N-(2-aminoprop-2-enyl)-3-N-but-1-en-2-ylundeca-1,5,7,9-tetraene-2,3-diamine is sourced from PubChem (CID 169192599), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).