carbanide;4-[(E)-2-[1-[6-[4-[(E)-2-[4-(diethylamino)phenyl]ethenyl]pyridin-1-ium-1-yl]hexyl]pyridin-1-ium-4-yl]ethenyl]-N,N-diethylaniline

C42H58N4 — CID 158421229

IUPACcarbanide;4-[(E)-2-[1-[6-[4-[(E)-2-[4-(diethylamino)phenyl]ethenyl]pyridin-1-ium-1-yl]hexyl]pyridin-1-ium-4-yl]ethenyl]-N,N-diethylaniline
SMILESCCN(CC)c1ccc(/C=C/c2cc[n+](CCCCCC[n+]3ccc(/C=C/c4ccc(N(CC)CC)cc4)cc3)cc2)cc1.[CH3-].[CH3-]
InChIInChI=1S/C40H52N4.2CH3/c1-5-43(6-2)39-21-17-35(18-22-39)13-15-37-25-31-41(32-26-37)29-11-9-10-12-30-42-33-27-38(28-34-42)16-14-36-19-23-40(24-20-36)44(7-3)8-4;;/h13-28,31-34H,5-12,29-30H2,1-4H3;2*1H3/q+2;2*-1
InChIKeyHAMYROLXJZVMBN-UHFFFAOYSA-N
MW618.95 g/mol
LogP9.46
Rot. Bonds17

About carbanide;4-[(E)-2-[1-[6-[4-[(E)-2-[4-(diethylamino)phenyl]ethenyl]pyridin-1-ium-1-yl]hexyl]pyridin-1-ium-4-yl]ethenyl]-N,N-diethylaniline

carbanide;4-[(E)-2-[1-[6-[4-[(E)-2-[4-(diethylamino)phenyl]ethenyl]pyridin-1-ium-1-yl]hexyl]pyridin-1-ium-4-yl]ethenyl]-N,N-diethylaniline (PubChem CID 158421229) has the molecular formula C42H58N4 and a molecular weight of 618.95 g/mol. Its IUPAC name is carbanide;4-[(E)-2-[1-[6-[4-[(E)-2-[4-(diethylamino)phenyl]ethenyl]pyridin-1-ium-1-yl]hexyl]pyridin-1-ium-4-yl]ethenyl]-N,N-diethylaniline.

Molecular Properties

Compound Namecarbanide;4-[(E)-2-[1-[6-[4-[(E)-2-[4-(diethylamino)phenyl]ethenyl]pyridin-1-ium-1-yl]hexyl]pyridin-1-ium-4-yl]ethenyl]-N,N-diethylaniline
PubChem CID158421229
Molecular FormulaC42H58N4
Molecular Weight618.95 g/mol
Exact Mass618.47
IUPAC Namecarbanide;4-[(E)-2-[1-[6-[4-[(E)-2-[4-(diethylamino)phenyl]ethenyl]pyridin-1-ium-1-yl]hexyl]pyridin-1-ium-4-yl]ethenyl]-N,N-diethylaniline
SMILESCCN(CC)c1ccc(/C=C/c2cc[n+](CCCCCC[n+]3ccc(/C=C/c4ccc(N(CC)CC)cc4)cc3)cc2)cc1.[CH3-].[CH3-]
InChIInChI=1S/C40H52N4.2CH3/c1-5-43(6-2)39-21-17-35(18-22-39)13-15-37-25-31-41(32-26-37)29-11-9-10-12-30-42-33-27-38(28-34-42)16-14-36-19-23-40(24-20-36)44(7-3)8-4;;/h13-28,31-34H,5-12,29-30H2,1-4H3;2*1H3/q+2;2*-1
InChIKeyHAMYROLXJZVMBN-UHFFFAOYSA-N
XLogP9.46
TPSA14.24 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds17
Heavy Atoms46
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500618.95
LogP ≤ 59.46
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'anil_di_alk_B(251)', 'substructure': 'N/A'}, {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'Carbo_cation/anion', 'substructure': 'N/A'}, {'alert_name': 'quaternary_nitrogen_1', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of carbanide;4-[(E)-2-[1-[6-[4-[(E)-2-[4-(diethylamino)phenyl]ethenyl]pyridin-1-ium-1-yl]hexyl]pyridin-1-ium-4-yl]ethenyl]-N,N-diethylaniline?
The IUPAC name of carbanide;4-[(E)-2-[1-[6-[4-[(E)-2-[4-(diethylamino)phenyl]ethenyl]pyridin-1-ium-1-yl]hexyl]pyridin-1-ium-4-yl]ethenyl]-N,N-diethylaniline (CID 158421229) is carbanide;4-[(E)-2-[1-[6-[4-[(E)-2-[4-(diethylamino)phenyl]ethenyl]pyridin-1-ium-1-yl]hexyl]pyridin-1-ium-4-yl]ethenyl]-N,N-diethylaniline.
What is the SMILES notation for carbanide;4-[(E)-2-[1-[6-[4-[(E)-2-[4-(diethylamino)phenyl]ethenyl]pyridin-1-ium-1-yl]hexyl]pyridin-1-ium-4-yl]ethenyl]-N,N-diethylaniline?
The canonical SMILES for carbanide;4-[(E)-2-[1-[6-[4-[(E)-2-[4-(diethylamino)phenyl]ethenyl]pyridin-1-ium-1-yl]hexyl]pyridin-1-ium-4-yl]ethenyl]-N,N-diethylaniline is CCN(CC)c1ccc(/C=C/c2cc[n+](CCCCCC[n+]3ccc(/C=C/c4ccc(N(CC)CC)cc4)cc3)cc2)cc1.[CH3-].[CH3-].
What is the InChIKey of carbanide;4-[(E)-2-[1-[6-[4-[(E)-2-[4-(diethylamino)phenyl]ethenyl]pyridin-1-ium-1-yl]hexyl]pyridin-1-ium-4-yl]ethenyl]-N,N-diethylaniline?
The InChIKey is HAMYROLXJZVMBN-UHFFFAOYSA-N. The full InChI is InChI=1S/C40H52N4.2CH3/c1-5-43(6-2)39-21-17-35(18-22-39)13-15-37-25-31-41(32-26-37)29-11-9-10-12-30-42-33-27-38(28-34-42)16-14-36-19-23-40(24-20-36)44(7-3)8-4;;/h13-28,31-34H,5-12,29-30H2,1-4H3;2*1H3/q+2;2*-1.
What are the key properties of carbanide;4-[(E)-2-[1-[6-[4-[(E)-2-[4-(diethylamino)phenyl]ethenyl]pyridin-1-ium-1-yl]hexyl]pyridin-1-ium-4-yl]ethenyl]-N,N-diethylaniline?
carbanide;4-[(E)-2-[1-[6-[4-[(E)-2-[4-(diethylamino)phenyl]ethenyl]pyridin-1-ium-1-yl]hexyl]pyridin-1-ium-4-yl]ethenyl]-N,N-diethylaniline has a molecular weight of 618.95 g/mol, XLogP of 9.46, 17 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for carbanide;4-[(E)-2-[1-[6-[4-[(E)-2-[4-(diethylamino)phenyl]ethenyl]pyridin-1-ium-1-yl]hexyl]pyridin-1-ium-4-yl]ethenyl]-N,N-diethylaniline is sourced from PubChem (CID 158421229), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).