(2Z)-1-nonylidene-2-[2-[(2E)-1-nonylidene-1-azoniacycloundec-2-en-2-yl]ethyl]-1-azoniacycloundec-2-ene

C40H74N2+2 — CID 58954471

IUPAC(2Z)-1-nonylidene-2-[2-[(2E)-1-nonylidene-1-azoniacycloundec-2-en-2-yl]ethyl]-1-azoniacycloundec-2-ene
SMILESCCCCCCCC/C=[N+]1CCCCCCCC/C=C\1CC/C1=C\CCCCCCCC\[N+]1=C/CCCCCCCC
InChIInChI=1S/C40H74N2/c1-3-5-7-9-15-21-27-35-41-37-29-23-17-11-13-19-25-31-39(41)33-34-40-32-26-20-14-12-18-24-30-38-42(40)36-28-22-16-10-8-6-4-2/h31-32,35-36H,3-30,33-34,37-38H2,1-2H3/q+2/b39-31-,40-32+,41-35+,42-36+
InChIKeyCTLCSBNIEWKHHA-GDQWEGHISA-N
MW583.05 g/mol
LogP12.69
Rot. Bonds17

About (2Z)-1-nonylidene-2-[2-[(2E)-1-nonylidene-1-azoniacycloundec-2-en-2-yl]ethyl]-1-azoniacycloundec-2-ene

(2Z)-1-nonylidene-2-[2-[(2E)-1-nonylidene-1-azoniacycloundec-2-en-2-yl]ethyl]-1-azoniacycloundec-2-ene (PubChem CID 58954471) has the molecular formula C40H74N2+2 and a molecular weight of 583.05 g/mol. Its IUPAC name is (2Z)-1-nonylidene-2-[2-[(2E)-1-nonylidene-1-azoniacycloundec-2-en-2-yl]ethyl]-1-azoniacycloundec-2-ene.

Molecular Properties

Compound Name(2Z)-1-nonylidene-2-[2-[(2E)-1-nonylidene-1-azoniacycloundec-2-en-2-yl]ethyl]-1-azoniacycloundec-2-ene
PubChem CID58954471
Molecular FormulaC40H74N2+2
Molecular Weight583.05 g/mol
Exact Mass582.58
IUPAC Name(2Z)-1-nonylidene-2-[2-[(2E)-1-nonylidene-1-azoniacycloundec-2-en-2-yl]ethyl]-1-azoniacycloundec-2-ene
SMILESCCCCCCCC/C=[N+]1CCCCCCCC/C=C\1CC/C1=C\CCCCCCCC\[N+]1=C/CCCCCCCC
InChIInChI=1S/C40H74N2/c1-3-5-7-9-15-21-27-35-41-37-29-23-17-11-13-19-25-31-39(41)33-34-40-32-26-20-14-12-18-24-30-38-42(40)36-28-22-16-10-8-6-4-2/h31-32,35-36H,3-30,33-34,37-38H2,1-2H3/q+2/b39-31-,40-32+,41-35+,42-36+
InChIKeyCTLCSBNIEWKHHA-GDQWEGHISA-N
XLogP12.69
TPSA6.02 Ų
H-Bond Donors
H-Bond Acceptors
Rotatable Bonds17
Heavy Atoms42
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500583.05
LogP ≤ 512.69
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 100

Computed Properties (RDKit)

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

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Related Compounds

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CID 59858142
1-Cycloundec-5-en-1-yl-1,5-diazacycloundec-5-ene
CID 66608809
1-(Cycloocten-1-yl)-2,3,4,5,6,7-hexahydroazocin-1-ium
CID 67860651
N,N-dibutyl-1-[(5Z)-cycloundec-5-en-1-yl]-1,5-diazacycloundec-5-en-7-amine
CID 69083457
N,N-dibutyl-1-cycloundec-5-en-1-yl-1,5-diazacycloundec-5-en-7-amine
CID 69083458
1-[(Z)-octadec-9-enyl]-2H-pyrazine
CID 70017789
1-(Cycloundecen-1-yl)-5-aza-1-azoniacycloundec-11-ene
CID 77159602
1-(Cycloundecen-1-yl)-4-aza-1-azoniacycloundecene
CID 77274238
1-(Cycloundecen-1-yl)-5-aza-1-azoniacycloundecene
CID 77505506
(6Z,9Z,28Z,31Z)-N-methyl-N-[3-(3H-pyrrol-5-yl)propyl]heptatriaconta-6,9,28,31-tetraen-19-amine
CID 117754037
(6Z,9Z,28Z,31Z)-N-[3-(3H-pyrrol-5-yl)propyl]heptatriaconta-6,9,28,31-tetraen-19-amine
CID 117754039

Frequently Asked Questions

What is the IUPAC name of (2Z)-1-nonylidene-2-[2-[(2E)-1-nonylidene-1-azoniacycloundec-2-en-2-yl]ethyl]-1-azoniacycloundec-2-ene?
The IUPAC name of (2Z)-1-nonylidene-2-[2-[(2E)-1-nonylidene-1-azoniacycloundec-2-en-2-yl]ethyl]-1-azoniacycloundec-2-ene (CID 58954471) is (2Z)-1-nonylidene-2-[2-[(2E)-1-nonylidene-1-azoniacycloundec-2-en-2-yl]ethyl]-1-azoniacycloundec-2-ene.
What is the SMILES notation for (2Z)-1-nonylidene-2-[2-[(2E)-1-nonylidene-1-azoniacycloundec-2-en-2-yl]ethyl]-1-azoniacycloundec-2-ene?
The canonical SMILES for (2Z)-1-nonylidene-2-[2-[(2E)-1-nonylidene-1-azoniacycloundec-2-en-2-yl]ethyl]-1-azoniacycloundec-2-ene is CCCCCCCC/C=[N+]1CCCCCCCC/C=C\1CC/C1=C\CCCCCCCC\[N+]1=C/CCCCCCCC.
What is the InChIKey of (2Z)-1-nonylidene-2-[2-[(2E)-1-nonylidene-1-azoniacycloundec-2-en-2-yl]ethyl]-1-azoniacycloundec-2-ene?
The InChIKey is CTLCSBNIEWKHHA-GDQWEGHISA-N. The full InChI is InChI=1S/C40H74N2/c1-3-5-7-9-15-21-27-35-41-37-29-23-17-11-13-19-25-31-39(41)33-34-40-32-26-20-14-12-18-24-30-38-42(40)36-28-22-16-10-8-6-4-2/h31-32,35-36H,3-30,33-34,37-38H2,1-2H3/q+2/b39-31-,40-32+,41-35+,42-36+.
What are the key properties of (2Z)-1-nonylidene-2-[2-[(2E)-1-nonylidene-1-azoniacycloundec-2-en-2-yl]ethyl]-1-azoniacycloundec-2-ene?
(2Z)-1-nonylidene-2-[2-[(2E)-1-nonylidene-1-azoniacycloundec-2-en-2-yl]ethyl]-1-azoniacycloundec-2-ene has a molecular weight of 583.05 g/mol, XLogP of 12.69, 17 rotatable bonds, 0 hydrogen bond donors, and 0 hydrogen bond acceptors.
Where does this data come from?
All data for (2Z)-1-nonylidene-2-[2-[(2E)-1-nonylidene-1-azoniacycloundec-2-en-2-yl]ethyl]-1-azoniacycloundec-2-ene is sourced from PubChem (CID 58954471), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).