N-but-1-en-2-yl-11-methyl-N-[(E)-nonadec-10-enyl]nonadecan-1-amine

C43H85N — CID 134388044

IUPACN-but-1-en-2-yl-11-methyl-N-[(E)-nonadec-10-enyl]nonadecan-1-amine
SMILESC=C(CC)N(CCCCCCCCC/C=C/CCCCCCCC)CCCCCCCCCCC(C)CCCCCCCC
InChIInChI=1S/C43H85N/c1-6-9-11-13-15-16-17-18-19-20-21-22-23-25-28-32-36-40-44(43(5)8-3)41-37-33-29-26-24-27-31-35-39-42(4)38-34-30-14-12-10-7-2/h18-19,42H,5-17,20-41H2,1-4H3/b19-18+
InChIKeySCOYVIGVUOBTKO-VHEBQXMUSA-N
MW616.16 g/mol
LogP15.54
Rot. Bonds37

About N-but-1-en-2-yl-11-methyl-N-[(E)-nonadec-10-enyl]nonadecan-1-amine

N-but-1-en-2-yl-11-methyl-N-[(E)-nonadec-10-enyl]nonadecan-1-amine (PubChem CID 134388044) has the molecular formula C43H85N and a molecular weight of 616.16 g/mol. Its IUPAC name is N-but-1-en-2-yl-11-methyl-N-[(E)-nonadec-10-enyl]nonadecan-1-amine.

Molecular Properties

Compound NameN-but-1-en-2-yl-11-methyl-N-[(E)-nonadec-10-enyl]nonadecan-1-amine
PubChem CID134388044
Molecular FormulaC43H85N
Molecular Weight616.16 g/mol
Exact Mass615.67
IUPAC NameN-but-1-en-2-yl-11-methyl-N-[(E)-nonadec-10-enyl]nonadecan-1-amine
SMILESC=C(CC)N(CCCCCCCCC/C=C/CCCCCCCC)CCCCCCCCCCC(C)CCCCCCCC
InChIInChI=1S/C43H85N/c1-6-9-11-13-15-16-17-18-19-20-21-22-23-25-28-32-36-40-44(43(5)8-3)41-37-33-29-26-24-27-31-35-39-42(4)38-34-30-14-12-10-7-2/h18-19,42H,5-17,20-41H2,1-4H3/b19-18+
InChIKeySCOYVIGVUOBTKO-VHEBQXMUSA-N
XLogP15.54
TPSA3.24 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds37
Heavy Atoms44
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500616.16
LogP ≤ 515.54
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 N-but-1-en-2-yl-11-methyl-N-[(E)-nonadec-10-enyl]nonadecan-1-amine?
The IUPAC name of N-but-1-en-2-yl-11-methyl-N-[(E)-nonadec-10-enyl]nonadecan-1-amine (CID 134388044) is N-but-1-en-2-yl-11-methyl-N-[(E)-nonadec-10-enyl]nonadecan-1-amine.
What is the SMILES notation for N-but-1-en-2-yl-11-methyl-N-[(E)-nonadec-10-enyl]nonadecan-1-amine?
The canonical SMILES for N-but-1-en-2-yl-11-methyl-N-[(E)-nonadec-10-enyl]nonadecan-1-amine is C=C(CC)N(CCCCCCCCC/C=C/CCCCCCCC)CCCCCCCCCCC(C)CCCCCCCC.
What is the InChIKey of N-but-1-en-2-yl-11-methyl-N-[(E)-nonadec-10-enyl]nonadecan-1-amine?
The InChIKey is SCOYVIGVUOBTKO-VHEBQXMUSA-N. The full InChI is InChI=1S/C43H85N/c1-6-9-11-13-15-16-17-18-19-20-21-22-23-25-28-32-36-40-44(43(5)8-3)41-37-33-29-26-24-27-31-35-39-42(4)38-34-30-14-12-10-7-2/h18-19,42H,5-17,20-41H2,1-4H3/b19-18+.
What are the key properties of N-but-1-en-2-yl-11-methyl-N-[(E)-nonadec-10-enyl]nonadecan-1-amine?
N-but-1-en-2-yl-11-methyl-N-[(E)-nonadec-10-enyl]nonadecan-1-amine has a molecular weight of 616.16 g/mol, XLogP of 15.54, 37 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for N-but-1-en-2-yl-11-methyl-N-[(E)-nonadec-10-enyl]nonadecan-1-amine is sourced from PubChem (CID 134388044), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).