(8E,16E)-N,N,4,8,13,17,21-heptamethyldocosa-4,8,12,16,20-pentaen-1-amine

C29H51N — CID 6481912

IUPAC(8E,16E)-N,N,4,8,13,17,21-heptamethyldocosa-4,8,12,16,20-pentaen-1-amine
SMILESCC(C)=CCC/C(C)=C/CCC(C)=CCC/C=C(\C)CCC=C(C)CCCN(C)C
InChIInChI=1S/C29H51N/c1-25(2)15-11-18-28(5)21-12-19-26(3)16-9-10-17-27(4)20-13-22-29(6)23-14-24-30(7)8/h15-17,21-22H,9-14,18-20,23-24H2,1-8H3/b26-16?,27-17+,28-21+,29-22?
InChIKeyOBYAAZRQFIVRJS-TWPFNAEASA-N
MW413.73 g/mol
LogP9.20
Rot. Bonds16

About (8E,16E)-N,N,4,8,13,17,21-heptamethyldocosa-4,8,12,16,20-pentaen-1-amine

(8E,16E)-N,N,4,8,13,17,21-heptamethyldocosa-4,8,12,16,20-pentaen-1-amine (PubChem CID 6481912) has the molecular formula C29H51N and a molecular weight of 413.73 g/mol. Its IUPAC name is (8E,16E)-N,N,4,8,13,17,21-heptamethyldocosa-4,8,12,16,20-pentaen-1-amine.

Molecular Properties

Compound Name(8E,16E)-N,N,4,8,13,17,21-heptamethyldocosa-4,8,12,16,20-pentaen-1-amine
PubChem CID6481912
Molecular FormulaC29H51N
Molecular Weight413.73 g/mol
Exact Mass413.40
IUPAC Name(8E,16E)-N,N,4,8,13,17,21-heptamethyldocosa-4,8,12,16,20-pentaen-1-amine
SMILESCC(C)=CCC/C(C)=C/CCC(C)=CCC/C=C(\C)CCC=C(C)CCCN(C)C
InChIInChI=1S/C29H51N/c1-25(2)15-11-18-28(5)21-12-19-26(3)16-9-10-17-27(4)20-13-22-29(6)23-14-24-30(7)8/h15-17,21-22H,9-14,18-20,23-24H2,1-8H3/b26-16?,27-17+,28-21+,29-22?
InChIKeyOBYAAZRQFIVRJS-TWPFNAEASA-N
XLogP9.20
TPSA3.24 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds16
Heavy Atoms30
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500413.73
LogP ≤ 59.20
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 101

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of (8E,16E)-N,N,4,8,13,17,21-heptamethyldocosa-4,8,12,16,20-pentaen-1-amine?
The IUPAC name of (8E,16E)-N,N,4,8,13,17,21-heptamethyldocosa-4,8,12,16,20-pentaen-1-amine (CID 6481912) is (8E,16E)-N,N,4,8,13,17,21-heptamethyldocosa-4,8,12,16,20-pentaen-1-amine.
What is the SMILES notation for (8E,16E)-N,N,4,8,13,17,21-heptamethyldocosa-4,8,12,16,20-pentaen-1-amine?
The canonical SMILES for (8E,16E)-N,N,4,8,13,17,21-heptamethyldocosa-4,8,12,16,20-pentaen-1-amine is CC(C)=CCC/C(C)=C/CCC(C)=CCC/C=C(\C)CCC=C(C)CCCN(C)C.
What is the InChIKey of (8E,16E)-N,N,4,8,13,17,21-heptamethyldocosa-4,8,12,16,20-pentaen-1-amine?
The InChIKey is OBYAAZRQFIVRJS-TWPFNAEASA-N. The full InChI is InChI=1S/C29H51N/c1-25(2)15-11-18-28(5)21-12-19-26(3)16-9-10-17-27(4)20-13-22-29(6)23-14-24-30(7)8/h15-17,21-22H,9-14,18-20,23-24H2,1-8H3/b26-16?,27-17+,28-21+,29-22?.
What are the key properties of (8E,16E)-N,N,4,8,13,17,21-heptamethyldocosa-4,8,12,16,20-pentaen-1-amine?
(8E,16E)-N,N,4,8,13,17,21-heptamethyldocosa-4,8,12,16,20-pentaen-1-amine has a molecular weight of 413.73 g/mol, XLogP of 9.20, 16 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for (8E,16E)-N,N,4,8,13,17,21-heptamethyldocosa-4,8,12,16,20-pentaen-1-amine is sourced from PubChem (CID 6481912), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).