(2Z,4E)-9-[[(4E,7Z)-4-[(1Z)-buta-1,3-dienyl]-2,9-dimethyl-5-[1-(methylideneamino)propan-2-yl]deca-4,7-dienylidene]amino]-N,7-diethyl-4-[(Z)-hept-2-en-4-yl]-6-methylidenenona-2,4-dien-1-amine

C41H67N3 — CID 166806546

IUPAC(2Z,4E)-9-[[(4E,7Z)-4-[(1Z)-buta-1,3-dienyl]-2,9-dimethyl-5-[1-(methylideneamino)propan-2-yl]deca-4,7-dienylidene]amino]-N,7-diethyl-4-[(Z)-hept-2-en-4-yl]-6-methylidenenona-2,4-dien-1-amine
SMILESC=C/C=C\C(CC(C)/C=N/CCC(CC)C(=C)/C=C(\C=C/CNCC)C(/C=C\C)CCC)=C(/C/C=C\C(C)C)C(C)CN=C
InChIInChI=1S/C41H67N3/c1-12-17-23-40(41(36(10)32-42-11)25-18-22-33(6)7)29-34(8)31-44-28-26-37(15-4)35(9)30-39(24-19-27-43-16-5)38(20-13-2)21-14-3/h12-13,17-20,22-24,30-31,33-34,36-38,43H,1,9,11,14-16,21,25-29,32H2,2-8,10H3/b20-13-,22-18-,23-17-,24-19-,39-30+,41-40-,44-31+
InChIKeyKTJKONOZHLJBGM-MDQZSQDDSA-N
MW602.01 g/mol
LogP11.12
Rot. Bonds25

About (2Z,4E)-9-[[(4E,7Z)-4-[(1Z)-buta-1,3-dienyl]-2,9-dimethyl-5-[1-(methylideneamino)propan-2-yl]deca-4,7-dienylidene]amino]-N,7-diethyl-4-[(Z)-hept-2-en-4-yl]-6-methylidenenona-2,4-dien-1-amine

(2Z,4E)-9-[[(4E,7Z)-4-[(1Z)-buta-1,3-dienyl]-2,9-dimethyl-5-[1-(methylideneamino)propan-2-yl]deca-4,7-dienylidene]amino]-N,7-diethyl-4-[(Z)-hept-2-en-4-yl]-6-methylidenenona-2,4-dien-1-amine (PubChem CID 166806546) has the molecular formula C41H67N3 and a molecular weight of 602.01 g/mol. Its IUPAC name is (2Z,4E)-9-[[(4E,7Z)-4-[(1Z)-buta-1,3-dienyl]-2,9-dimethyl-5-[1-(methylideneamino)propan-2-yl]deca-4,7-dienylidene]amino]-N,7-diethyl-4-[(Z)-hept-2-en-4-yl]-6-methylidenenona-2,4-dien-1-amine.

Molecular Properties

Compound Name(2Z,4E)-9-[[(4E,7Z)-4-[(1Z)-buta-1,3-dienyl]-2,9-dimethyl-5-[1-(methylideneamino)propan-2-yl]deca-4,7-dienylidene]amino]-N,7-diethyl-4-[(Z)-hept-2-en-4-yl]-6-methylidenenona-2,4-dien-1-amine
PubChem CID166806546
Molecular FormulaC41H67N3
Molecular Weight602.01 g/mol
Exact Mass601.53
IUPAC Name(2Z,4E)-9-[[(4E,7Z)-4-[(1Z)-buta-1,3-dienyl]-2,9-dimethyl-5-[1-(methylideneamino)propan-2-yl]deca-4,7-dienylidene]amino]-N,7-diethyl-4-[(Z)-hept-2-en-4-yl]-6-methylidenenona-2,4-dien-1-amine
SMILESC=C/C=C\C(CC(C)/C=N/CCC(CC)C(=C)/C=C(\C=C/CNCC)C(/C=C\C)CCC)=C(/C/C=C\C(C)C)C(C)CN=C
InChIInChI=1S/C41H67N3/c1-12-17-23-40(41(36(10)32-42-11)25-18-22-33(6)7)29-34(8)31-44-28-26-37(15-4)35(9)30-39(24-19-27-43-16-5)38(20-13-2)21-14-3/h12-13,17-20,22-24,30-31,33-34,36-38,43H,1,9,11,14-16,21,25-29,32H2,2-8,10H3/b20-13-,22-18-,23-17-,24-19-,39-30+,41-40-,44-31+
InChIKeyKTJKONOZHLJBGM-MDQZSQDDSA-N
XLogP11.12
TPSA36.75 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds25
Heavy Atoms44
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500602.01
LogP ≤ 511.12
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'isolated_alkene', 'substructure': 'N/A'}, {'alert_name': 'polyene', 'substructure': 'N/A'}

Analyze (2Z,4E)-9-[[(4E,7Z)-4-[(1Z)-buta-1,3-dienyl]-2,9-dimethyl-5-[1-(methylideneamino)propan-2-yl]deca-4,7-dienylidene]amino]-N,7-diethyl-4-[(Z)-hept-2-en-4-yl]-6-methylidenenona-2,4-dien-1-amine with MolForge

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Frequently Asked Questions

What is the IUPAC name of (2Z,4E)-9-[[(4E,7Z)-4-[(1Z)-buta-1,3-dienyl]-2,9-dimethyl-5-[1-(methylideneamino)propan-2-yl]deca-4,7-dienylidene]amino]-N,7-diethyl-4-[(Z)-hept-2-en-4-yl]-6-methylidenenona-2,4-dien-1-amine?
The IUPAC name of (2Z,4E)-9-[[(4E,7Z)-4-[(1Z)-buta-1,3-dienyl]-2,9-dimethyl-5-[1-(methylideneamino)propan-2-yl]deca-4,7-dienylidene]amino]-N,7-diethyl-4-[(Z)-hept-2-en-4-yl]-6-methylidenenona-2,4-dien-1-amine (CID 166806546) is (2Z,4E)-9-[[(4E,7Z)-4-[(1Z)-buta-1,3-dienyl]-2,9-dimethyl-5-[1-(methylideneamino)propan-2-yl]deca-4,7-dienylidene]amino]-N,7-diethyl-4-[(Z)-hept-2-en-4-yl]-6-methylidenenona-2,4-dien-1-amine.
What is the SMILES notation for (2Z,4E)-9-[[(4E,7Z)-4-[(1Z)-buta-1,3-dienyl]-2,9-dimethyl-5-[1-(methylideneamino)propan-2-yl]deca-4,7-dienylidene]amino]-N,7-diethyl-4-[(Z)-hept-2-en-4-yl]-6-methylidenenona-2,4-dien-1-amine?
The canonical SMILES for (2Z,4E)-9-[[(4E,7Z)-4-[(1Z)-buta-1,3-dienyl]-2,9-dimethyl-5-[1-(methylideneamino)propan-2-yl]deca-4,7-dienylidene]amino]-N,7-diethyl-4-[(Z)-hept-2-en-4-yl]-6-methylidenenona-2,4-dien-1-amine is C=C/C=C\C(CC(C)/C=N/CCC(CC)C(=C)/C=C(\C=C/CNCC)C(/C=C\C)CCC)=C(/C/C=C\C(C)C)C(C)CN=C.
What is the InChIKey of (2Z,4E)-9-[[(4E,7Z)-4-[(1Z)-buta-1,3-dienyl]-2,9-dimethyl-5-[1-(methylideneamino)propan-2-yl]deca-4,7-dienylidene]amino]-N,7-diethyl-4-[(Z)-hept-2-en-4-yl]-6-methylidenenona-2,4-dien-1-amine?
The InChIKey is KTJKONOZHLJBGM-MDQZSQDDSA-N. The full InChI is InChI=1S/C41H67N3/c1-12-17-23-40(41(36(10)32-42-11)25-18-22-33(6)7)29-34(8)31-44-28-26-37(15-4)35(9)30-39(24-19-27-43-16-5)38(20-13-2)21-14-3/h12-13,17-20,22-24,30-31,33-34,36-38,43H,1,9,11,14-16,21,25-29,32H2,2-8,10H3/b20-13-,22-18-,23-17-,24-19-,39-30+,41-40-,44-31+.
What are the key properties of (2Z,4E)-9-[[(4E,7Z)-4-[(1Z)-buta-1,3-dienyl]-2,9-dimethyl-5-[1-(methylideneamino)propan-2-yl]deca-4,7-dienylidene]amino]-N,7-diethyl-4-[(Z)-hept-2-en-4-yl]-6-methylidenenona-2,4-dien-1-amine?
(2Z,4E)-9-[[(4E,7Z)-4-[(1Z)-buta-1,3-dienyl]-2,9-dimethyl-5-[1-(methylideneamino)propan-2-yl]deca-4,7-dienylidene]amino]-N,7-diethyl-4-[(Z)-hept-2-en-4-yl]-6-methylidenenona-2,4-dien-1-amine has a molecular weight of 602.01 g/mol, XLogP of 11.12, 25 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (2Z,4E)-9-[[(4E,7Z)-4-[(1Z)-buta-1,3-dienyl]-2,9-dimethyl-5-[1-(methylideneamino)propan-2-yl]deca-4,7-dienylidene]amino]-N,7-diethyl-4-[(Z)-hept-2-en-4-yl]-6-methylidenenona-2,4-dien-1-amine is sourced from PubChem (CID 166806546), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).