(E)-N-[3-[(2Z)-1-nonylidene-1-azoniacycloundec-2-en-2-yl]propyl]octadec-9-en-1-amine

C40H77N2+ — CID 59858142

IUPAC(E)-N-[3-[(2Z)-1-nonylidene-1-azoniacycloundec-2-en-2-yl]propyl]octadec-9-en-1-amine
SMILESCCCCCCCC/C=C/CCCCCCCCNCCC/C1=C/CCCCCCCC\[N+]1=C/CCCCCCCC
InChIInChI=1S/C40H77N2/c1-3-5-7-9-11-12-13-14-15-16-17-18-19-22-26-30-36-41-37-33-35-40-34-29-25-21-20-24-28-32-39-42(40)38-31-27-23-10-8-6-4-2/h14-15,34,38,41H,3-13,16-33,35-37,39H2,1-2H3/q+1/b15-14+,40-34-,42-38+
InChIKeyQCNPRBHJSSKKBO-BGWRFUGPSA-N
MW586.07 g/mol
LogP12.86
Rot. Bonds27

About (E)-N-[3-[(2Z)-1-nonylidene-1-azoniacycloundec-2-en-2-yl]propyl]octadec-9-en-1-amine

(E)-N-[3-[(2Z)-1-nonylidene-1-azoniacycloundec-2-en-2-yl]propyl]octadec-9-en-1-amine (PubChem CID 59858142) has the molecular formula C40H77N2+ and a molecular weight of 586.07 g/mol. Its IUPAC name is (E)-N-[3-[(2Z)-1-nonylidene-1-azoniacycloundec-2-en-2-yl]propyl]octadec-9-en-1-amine.

Molecular Properties

Compound Name(E)-N-[3-[(2Z)-1-nonylidene-1-azoniacycloundec-2-en-2-yl]propyl]octadec-9-en-1-amine
PubChem CID59858142
Molecular FormulaC40H77N2+
Molecular Weight586.07 g/mol
Exact Mass585.61
IUPAC Name(E)-N-[3-[(2Z)-1-nonylidene-1-azoniacycloundec-2-en-2-yl]propyl]octadec-9-en-1-amine
SMILESCCCCCCCC/C=C/CCCCCCCCNCCC/C1=C/CCCCCCCC\[N+]1=C/CCCCCCCC
InChIInChI=1S/C40H77N2/c1-3-5-7-9-11-12-13-14-15-16-17-18-19-22-26-30-36-41-37-33-35-40-34-29-25-21-20-24-28-32-39-42(40)38-31-27-23-10-8-6-4-2/h14-15,34,38,41H,3-13,16-33,35-37,39H2,1-2H3/q+1/b15-14+,40-34-,42-38+
InChIKeyQCNPRBHJSSKKBO-BGWRFUGPSA-N
XLogP12.86
TPSA15.04 Ų
H-Bond Donors1
H-Bond Acceptors1
Rotatable Bonds27
Heavy Atoms42
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500586.07
LogP ≤ 512.86
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 101

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'isolated_alkene', 'substructure': 'N/A'}, {'alert_name': 'quaternary_nitrogen_1', 'substructure': 'N/A'}

Analyze (E)-N-[3-[(2Z)-1-nonylidene-1-azoniacycloundec-2-en-2-yl]propyl]octadec-9-en-1-amine with MolForge

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Related Compounds

N-(3H-pyrrol-5-ylmethyl)dodecan-1-amine
CID 58291781
N-(3H-pyrrol-5-ylmethyl)hexadecan-1-amine
CID 58291782
(2Z)-1-nonylidene-2-[2-[(2E)-1-nonylidene-1-azoniacycloundec-2-en-2-yl]ethyl]-1-azoniacycloundec-2-ene
CID 58954471
7-[(1E)-cyclodecen-1-yl]-1-methyl-3,4,5,8,9,10-hexahydro-2H-1,4,7-triazecin-7-ium
CID 66873298
N-butyl-1-[(5Z)-cycloundec-5-en-1-yl]-1,5-diazacycloundec-5-en-7-amine
CID 67812025
1-(Cycloundecen-1-yl)-5-aza-1-azoniacycloundec-11-ene
CID 77159602
7-(Cyclodecen-1-yl)-1,2,3,4,5,8,9,10-octahydro-1,4,7-triazecin-7-ium
CID 77199805
1-(Cycloundecen-1-yl)-4-aza-1-azoniacycloundecene
CID 77274238
1-(Cycloundecen-1-yl)-3-aza-1-azoniacycloundec-11-ene
CID 77340594
1-(Cycloundecen-1-yl)-5-aza-1-azoniacycloundecene
CID 77505506
5-(cyclononen-1-yl)-2,3,6,7,8,9-hexahydro-1H-1,5-diazonin-5-ium
CID 77723794
(Z)-N-(3-iminopropyl)octadec-9-en-1-amine
CID 88294319

Frequently Asked Questions

What is the IUPAC name of (E)-N-[3-[(2Z)-1-nonylidene-1-azoniacycloundec-2-en-2-yl]propyl]octadec-9-en-1-amine?
The IUPAC name of (E)-N-[3-[(2Z)-1-nonylidene-1-azoniacycloundec-2-en-2-yl]propyl]octadec-9-en-1-amine (CID 59858142) is (E)-N-[3-[(2Z)-1-nonylidene-1-azoniacycloundec-2-en-2-yl]propyl]octadec-9-en-1-amine.
What is the SMILES notation for (E)-N-[3-[(2Z)-1-nonylidene-1-azoniacycloundec-2-en-2-yl]propyl]octadec-9-en-1-amine?
The canonical SMILES for (E)-N-[3-[(2Z)-1-nonylidene-1-azoniacycloundec-2-en-2-yl]propyl]octadec-9-en-1-amine is CCCCCCCC/C=C/CCCCCCCCNCCC/C1=C/CCCCCCCC\[N+]1=C/CCCCCCCC.
What is the InChIKey of (E)-N-[3-[(2Z)-1-nonylidene-1-azoniacycloundec-2-en-2-yl]propyl]octadec-9-en-1-amine?
The InChIKey is QCNPRBHJSSKKBO-BGWRFUGPSA-N. The full InChI is InChI=1S/C40H77N2/c1-3-5-7-9-11-12-13-14-15-16-17-18-19-22-26-30-36-41-37-33-35-40-34-29-25-21-20-24-28-32-39-42(40)38-31-27-23-10-8-6-4-2/h14-15,34,38,41H,3-13,16-33,35-37,39H2,1-2H3/q+1/b15-14+,40-34-,42-38+.
What are the key properties of (E)-N-[3-[(2Z)-1-nonylidene-1-azoniacycloundec-2-en-2-yl]propyl]octadec-9-en-1-amine?
(E)-N-[3-[(2Z)-1-nonylidene-1-azoniacycloundec-2-en-2-yl]propyl]octadec-9-en-1-amine has a molecular weight of 586.07 g/mol, XLogP of 12.86, 27 rotatable bonds, 1 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for (E)-N-[3-[(2Z)-1-nonylidene-1-azoniacycloundec-2-en-2-yl]propyl]octadec-9-en-1-amine is sourced from PubChem (CID 59858142), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).