10-ethenylidene-N-heptyl-11-hexyl-N-[3-[(4S)-2-methyl-3,4-dihydropyridin-4-yl]propyl]nonadecan-1-amine

C43H80N2 — CID 170645853

IUPAC10-ethenylidene-N-heptyl-11-hexyl-N-[3-[(4S)-2-methyl-3,4-dihydropyridin-4-yl]propyl]nonadecan-1-amine
SMILESC=C=C(CCCCCCCCCN(CCCCCCC)CCC[C@@H]1C=CN=C(C)C1)C(CCCCCC)CCCCCCCC
InChIInChI=1S/C43H80N2/c1-6-10-13-16-20-26-33-43(32-24-15-12-8-3)42(9-4)31-25-21-18-17-19-23-28-37-45(36-27-22-14-11-7-2)38-29-30-41-34-35-44-40(5)39-41/h34-35,41,43H,4,6-8,10-33,36-39H2,1-3,5H3/t41-,43?/m1/s1
InChIKeyWDQXMGKYYNCRPQ-NMGLIAJMSA-N
MW625.13 g/mol
LogP14.20
Rot. Bonds33

About 10-ethenylidene-N-heptyl-11-hexyl-N-[3-[(4S)-2-methyl-3,4-dihydropyridin-4-yl]propyl]nonadecan-1-amine

10-ethenylidene-N-heptyl-11-hexyl-N-[3-[(4S)-2-methyl-3,4-dihydropyridin-4-yl]propyl]nonadecan-1-amine (PubChem CID 170645853) has the molecular formula C43H80N2 and a molecular weight of 625.13 g/mol. Its IUPAC name is 10-ethenylidene-N-heptyl-11-hexyl-N-[3-[(4S)-2-methyl-3,4-dihydropyridin-4-yl]propyl]nonadecan-1-amine.

Molecular Properties

Compound Name10-ethenylidene-N-heptyl-11-hexyl-N-[3-[(4S)-2-methyl-3,4-dihydropyridin-4-yl]propyl]nonadecan-1-amine
PubChem CID170645853
Molecular FormulaC43H80N2
Molecular Weight625.13 g/mol
Exact Mass624.63
IUPAC Name10-ethenylidene-N-heptyl-11-hexyl-N-[3-[(4S)-2-methyl-3,4-dihydropyridin-4-yl]propyl]nonadecan-1-amine
SMILESC=C=C(CCCCCCCCCN(CCCCCCC)CCC[C@@H]1C=CN=C(C)C1)C(CCCCCC)CCCCCCCC
InChIInChI=1S/C43H80N2/c1-6-10-13-16-20-26-33-43(32-24-15-12-8-3)42(9-4)31-25-21-18-17-19-23-28-37-45(36-27-22-14-11-7-2)38-29-30-41-34-35-44-40(5)39-41/h34-35,41,43H,4,6-8,10-33,36-39H2,1-3,5H3/t41-,43?/m1/s1
InChIKeyWDQXMGKYYNCRPQ-NMGLIAJMSA-N
XLogP14.20
TPSA15.60 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds33
Heavy Atoms45
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500625.13
LogP ≤ 514.20
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 10-ethenylidene-N-heptyl-11-hexyl-N-[3-[(4S)-2-methyl-3,4-dihydropyridin-4-yl]propyl]nonadecan-1-amine?
The IUPAC name of 10-ethenylidene-N-heptyl-11-hexyl-N-[3-[(4S)-2-methyl-3,4-dihydropyridin-4-yl]propyl]nonadecan-1-amine (CID 170645853) is 10-ethenylidene-N-heptyl-11-hexyl-N-[3-[(4S)-2-methyl-3,4-dihydropyridin-4-yl]propyl]nonadecan-1-amine.
What is the SMILES notation for 10-ethenylidene-N-heptyl-11-hexyl-N-[3-[(4S)-2-methyl-3,4-dihydropyridin-4-yl]propyl]nonadecan-1-amine?
The canonical SMILES for 10-ethenylidene-N-heptyl-11-hexyl-N-[3-[(4S)-2-methyl-3,4-dihydropyridin-4-yl]propyl]nonadecan-1-amine is C=C=C(CCCCCCCCCN(CCCCCCC)CCC[C@@H]1C=CN=C(C)C1)C(CCCCCC)CCCCCCCC.
What is the InChIKey of 10-ethenylidene-N-heptyl-11-hexyl-N-[3-[(4S)-2-methyl-3,4-dihydropyridin-4-yl]propyl]nonadecan-1-amine?
The InChIKey is WDQXMGKYYNCRPQ-NMGLIAJMSA-N. The full InChI is InChI=1S/C43H80N2/c1-6-10-13-16-20-26-33-43(32-24-15-12-8-3)42(9-4)31-25-21-18-17-19-23-28-37-45(36-27-22-14-11-7-2)38-29-30-41-34-35-44-40(5)39-41/h34-35,41,43H,4,6-8,10-33,36-39H2,1-3,5H3/t41-,43?/m1/s1.
What are the key properties of 10-ethenylidene-N-heptyl-11-hexyl-N-[3-[(4S)-2-methyl-3,4-dihydropyridin-4-yl]propyl]nonadecan-1-amine?
10-ethenylidene-N-heptyl-11-hexyl-N-[3-[(4S)-2-methyl-3,4-dihydropyridin-4-yl]propyl]nonadecan-1-amine has a molecular weight of 625.13 g/mol, XLogP of 14.20, 33 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 10-ethenylidene-N-heptyl-11-hexyl-N-[3-[(4S)-2-methyl-3,4-dihydropyridin-4-yl]propyl]nonadecan-1-amine is sourced from PubChem (CID 170645853), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).