N-[[(6Z,9Z,28Z,31Z)-heptatriaconta-6,9,28,31-tetraen-19-ylidene]amino]-N-methylmethanamine

C39H72N2 — CID 58069889

IUPACN-[[(6Z,9Z,28Z,31Z)-heptatriaconta-6,9,28,31-tetraen-19-ylidene]amino]-N-methylmethanamine
SMILESCCCCC/C=C\C/C=C\CCCCCCCCC(CCCCCCCC/C=C\C/C=C\CCCCC)=NN(C)C
InChIInChI=1S/C39H72N2/c1-5-7-9-11-13-15-17-19-21-23-25-27-29-31-33-35-37-39(40-41(3)4)38-36-34-32-30-28-26-24-22-20-18-16-14-12-10-8-6-2/h13-16,19-22H,5-12,17-18,23-38H2,1-4H3/b15-13-,16-14-,21-19-,22-20-
InChIKeyPLLYOWYOBFGLTC-KWXKLSQISA-N
MW569.02 g/mol
LogP13.31
Rot. Bonds31

About N-[[(6Z,9Z,28Z,31Z)-heptatriaconta-6,9,28,31-tetraen-19-ylidene]amino]-N-methylmethanamine

N-[[(6Z,9Z,28Z,31Z)-heptatriaconta-6,9,28,31-tetraen-19-ylidene]amino]-N-methylmethanamine (PubChem CID 58069889) has the molecular formula C39H72N2 and a molecular weight of 569.02 g/mol. Its IUPAC name is N-[[(6Z,9Z,28Z,31Z)-heptatriaconta-6,9,28,31-tetraen-19-ylidene]amino]-N-methylmethanamine.

Molecular Properties

Compound NameN-[[(6Z,9Z,28Z,31Z)-heptatriaconta-6,9,28,31-tetraen-19-ylidene]amino]-N-methylmethanamine
PubChem CID58069889
Molecular FormulaC39H72N2
Molecular Weight569.02 g/mol
Exact Mass568.57
IUPAC NameN-[[(6Z,9Z,28Z,31Z)-heptatriaconta-6,9,28,31-tetraen-19-ylidene]amino]-N-methylmethanamine
SMILESCCCCC/C=C\C/C=C\CCCCCCCCC(CCCCCCCC/C=C\C/C=C\CCCCC)=NN(C)C
InChIInChI=1S/C39H72N2/c1-5-7-9-11-13-15-17-19-21-23-25-27-29-31-33-35-37-39(40-41(3)4)38-36-34-32-30-28-26-24-22-20-18-16-14-12-10-8-6-2/h13-16,19-22H,5-12,17-18,23-38H2,1-4H3/b15-13-,16-14-,21-19-,22-20-
InChIKeyPLLYOWYOBFGLTC-KWXKLSQISA-N
XLogP13.31
TPSA15.60 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds31
Heavy Atoms41
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500569.02
LogP ≤ 513.31
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

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': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of N-[[(6Z,9Z,28Z,31Z)-heptatriaconta-6,9,28,31-tetraen-19-ylidene]amino]-N-methylmethanamine?
The IUPAC name of N-[[(6Z,9Z,28Z,31Z)-heptatriaconta-6,9,28,31-tetraen-19-ylidene]amino]-N-methylmethanamine (CID 58069889) is N-[[(6Z,9Z,28Z,31Z)-heptatriaconta-6,9,28,31-tetraen-19-ylidene]amino]-N-methylmethanamine.
What is the SMILES notation for N-[[(6Z,9Z,28Z,31Z)-heptatriaconta-6,9,28,31-tetraen-19-ylidene]amino]-N-methylmethanamine?
The canonical SMILES for N-[[(6Z,9Z,28Z,31Z)-heptatriaconta-6,9,28,31-tetraen-19-ylidene]amino]-N-methylmethanamine is CCCCC/C=C\C/C=C\CCCCCCCCC(CCCCCCCC/C=C\C/C=C\CCCCC)=NN(C)C.
What is the InChIKey of N-[[(6Z,9Z,28Z,31Z)-heptatriaconta-6,9,28,31-tetraen-19-ylidene]amino]-N-methylmethanamine?
The InChIKey is PLLYOWYOBFGLTC-KWXKLSQISA-N. The full InChI is InChI=1S/C39H72N2/c1-5-7-9-11-13-15-17-19-21-23-25-27-29-31-33-35-37-39(40-41(3)4)38-36-34-32-30-28-26-24-22-20-18-16-14-12-10-8-6-2/h13-16,19-22H,5-12,17-18,23-38H2,1-4H3/b15-13-,16-14-,21-19-,22-20-.
What are the key properties of N-[[(6Z,9Z,28Z,31Z)-heptatriaconta-6,9,28,31-tetraen-19-ylidene]amino]-N-methylmethanamine?
N-[[(6Z,9Z,28Z,31Z)-heptatriaconta-6,9,28,31-tetraen-19-ylidene]amino]-N-methylmethanamine has a molecular weight of 569.02 g/mol, XLogP of 13.31, 31 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for N-[[(6Z,9Z,28Z,31Z)-heptatriaconta-6,9,28,31-tetraen-19-ylidene]amino]-N-methylmethanamine is sourced from PubChem (CID 58069889), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).