(19Z,46Z)-35-N,35-N,2-trimethyldopentaconta-16,19,43,46-tetraene-8,35-diamine

C55H106N2 — CID 118226314

IUPAC(19Z,46Z)-35-N,35-N,2-trimethyldopentaconta-16,19,43,46-tetraene-8,35-diamine
SMILESCCCCC/C=C\CC=CCCCCCCCC(CCCCCCCCCCCCCC/C=C\CC=CCCCCCCCC(N)CCCCCC(C)C)N(C)C
InChIInChI=1S/C55H106N2/c1-6-7-8-9-10-11-12-13-24-28-31-34-37-40-46-51-55(57(4)5)52-47-41-38-35-32-29-26-23-21-19-17-15-14-16-18-20-22-25-27-30-33-36-39-44-49-54(56)50-45-42-43-48-53(2)3/h10-11,13,16,18,22,24-25,53-55H,6-9,12,14-15,17,19-21,23,26-52,56H2,1-5H3/b11-10-,18-16-,24-13?,25-22?
InChIKeyWCFCGIMEHFHUDF-FFVAZKDBSA-N
MW795.47 g/mol
LogP18.36
Rot. Bonds46

About (19Z,46Z)-35-N,35-N,2-trimethyldopentaconta-16,19,43,46-tetraene-8,35-diamine

(19Z,46Z)-35-N,35-N,2-trimethyldopentaconta-16,19,43,46-tetraene-8,35-diamine (PubChem CID 118226314) has the molecular formula C55H106N2 and a molecular weight of 795.47 g/mol. Its IUPAC name is (19Z,46Z)-35-N,35-N,2-trimethyldopentaconta-16,19,43,46-tetraene-8,35-diamine.

Molecular Properties

Compound Name(19Z,46Z)-35-N,35-N,2-trimethyldopentaconta-16,19,43,46-tetraene-8,35-diamine
PubChem CID118226314
Molecular FormulaC55H106N2
Molecular Weight795.47 g/mol
Exact Mass794.84
IUPAC Name(19Z,46Z)-35-N,35-N,2-trimethyldopentaconta-16,19,43,46-tetraene-8,35-diamine
SMILESCCCCC/C=C\CC=CCCCCCCCC(CCCCCCCCCCCCCC/C=C\CC=CCCCCCCCC(N)CCCCCC(C)C)N(C)C
InChIInChI=1S/C55H106N2/c1-6-7-8-9-10-11-12-13-24-28-31-34-37-40-46-51-55(57(4)5)52-47-41-38-35-32-29-26-23-21-19-17-15-14-16-18-20-22-25-27-30-33-36-39-44-49-54(56)50-45-42-43-48-53(2)3/h10-11,13,16,18,22,24-25,53-55H,6-9,12,14-15,17,19-21,23,26-52,56H2,1-5H3/b11-10-,18-16-,24-13?,25-22?
InChIKeyWCFCGIMEHFHUDF-FFVAZKDBSA-N
XLogP18.36
TPSA29.26 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds46
Heavy Atoms57
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500795.47
LogP ≤ 518.36
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

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 (19Z,46Z)-35-N,35-N,2-trimethyldopentaconta-16,19,43,46-tetraene-8,35-diamine?
The IUPAC name of (19Z,46Z)-35-N,35-N,2-trimethyldopentaconta-16,19,43,46-tetraene-8,35-diamine (CID 118226314) is (19Z,46Z)-35-N,35-N,2-trimethyldopentaconta-16,19,43,46-tetraene-8,35-diamine.
What is the SMILES notation for (19Z,46Z)-35-N,35-N,2-trimethyldopentaconta-16,19,43,46-tetraene-8,35-diamine?
The canonical SMILES for (19Z,46Z)-35-N,35-N,2-trimethyldopentaconta-16,19,43,46-tetraene-8,35-diamine is CCCCC/C=C\CC=CCCCCCCCC(CCCCCCCCCCCCCC/C=C\CC=CCCCCCCCC(N)CCCCCC(C)C)N(C)C.
What is the InChIKey of (19Z,46Z)-35-N,35-N,2-trimethyldopentaconta-16,19,43,46-tetraene-8,35-diamine?
The InChIKey is WCFCGIMEHFHUDF-FFVAZKDBSA-N. The full InChI is InChI=1S/C55H106N2/c1-6-7-8-9-10-11-12-13-24-28-31-34-37-40-46-51-55(57(4)5)52-47-41-38-35-32-29-26-23-21-19-17-15-14-16-18-20-22-25-27-30-33-36-39-44-49-54(56)50-45-42-43-48-53(2)3/h10-11,13,16,18,22,24-25,53-55H,6-9,12,14-15,17,19-21,23,26-52,56H2,1-5H3/b11-10-,18-16-,24-13?,25-22?.
What are the key properties of (19Z,46Z)-35-N,35-N,2-trimethyldopentaconta-16,19,43,46-tetraene-8,35-diamine?
(19Z,46Z)-35-N,35-N,2-trimethyldopentaconta-16,19,43,46-tetraene-8,35-diamine has a molecular weight of 795.47 g/mol, XLogP of 18.36, 46 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for (19Z,46Z)-35-N,35-N,2-trimethyldopentaconta-16,19,43,46-tetraene-8,35-diamine is sourced from PubChem (CID 118226314), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).