1-[[4-[2-[4-[[4-[bis(prop-2-enyl)amino]pyridin-1-ium-1-yl]methyl]phenyl]ethyl]phenyl]methyl]-N,N-bis(prop-2-enyl)pyridin-1-ium-4-amine dibromide

C38H44Br2N4 — CID 10723546

IUPAC1-[[4-[2-[4-[[4-[bis(prop-2-enyl)amino]pyridin-1-ium-1-yl]methyl]phenyl]ethyl]phenyl]methyl]-N,N-bis(prop-2-enyl)pyridin-1-ium-4-amine dibromide
SMILESC=CCN(CC=C)c1cc[n+](Cc2ccc(CCc3ccc(C[n+]4ccc(N(CC=C)CC=C)cc4)cc3)cc2)cc1.[Br-].[Br-]
InChIInChI=1S/C38H44N4.2BrH/c1-5-23-41(24-6-2)37-19-27-39(28-20-37)31-35-15-11-33(12-16-35)9-10-34-13-17-36(18-14-34)32-40-29-21-38(22-30-40)42(25-7-3)26-8-4;;/h5-8,11-22,27-30H,1-4,9-10,23-26,31-32H2;2*1H/q+2;;/p-2
InChIKeyVYEUBUTUSWMBNI-UHFFFAOYSA-L
MW716.61 g/mol
LogP0.51
Rot. Bonds17

About 1-[[4-[2-[4-[[4-[bis(prop-2-enyl)amino]pyridin-1-ium-1-yl]methyl]phenyl]ethyl]phenyl]methyl]-N,N-bis(prop-2-enyl)pyridin-1-ium-4-amine dibromide

1-[[4-[2-[4-[[4-[bis(prop-2-enyl)amino]pyridin-1-ium-1-yl]methyl]phenyl]ethyl]phenyl]methyl]-N,N-bis(prop-2-enyl)pyridin-1-ium-4-amine dibromide (PubChem CID 10723546) has the molecular formula C38H44Br2N4 and a molecular weight of 716.61 g/mol. Its IUPAC name is 1-[[4-[2-[4-[[4-[bis(prop-2-enyl)amino]pyridin-1-ium-1-yl]methyl]phenyl]ethyl]phenyl]methyl]-N,N-bis(prop-2-enyl)pyridin-1-ium-4-amine dibromide.

Molecular Properties

Compound Name1-[[4-[2-[4-[[4-[bis(prop-2-enyl)amino]pyridin-1-ium-1-yl]methyl]phenyl]ethyl]phenyl]methyl]-N,N-bis(prop-2-enyl)pyridin-1-ium-4-amine dibromide
PubChem CID10723546
Molecular FormulaC38H44Br2N4
Molecular Weight716.61 g/mol
Exact Mass714.19
IUPAC Name1-[[4-[2-[4-[[4-[bis(prop-2-enyl)amino]pyridin-1-ium-1-yl]methyl]phenyl]ethyl]phenyl]methyl]-N,N-bis(prop-2-enyl)pyridin-1-ium-4-amine dibromide
SMILESC=CCN(CC=C)c1cc[n+](Cc2ccc(CCc3ccc(C[n+]4ccc(N(CC=C)CC=C)cc4)cc3)cc2)cc1.[Br-].[Br-]
InChIInChI=1S/C38H44N4.2BrH/c1-5-23-41(24-6-2)37-19-27-39(28-20-37)31-35-15-11-33(12-16-35)9-10-34-13-17-36(18-14-34)32-40-29-21-38(22-30-40)42(25-7-3)26-8-4;;/h5-8,11-22,27-30H,1-4,9-10,23-26,31-32H2;2*1H/q+2;;/p-2
InChIKeyVYEUBUTUSWMBNI-UHFFFAOYSA-L
XLogP0.51
TPSA14.24 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds17
Heavy Atoms44
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500716.61
LogP ≤ 50.51
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 1-[[4-[2-[4-[[4-[bis(prop-2-enyl)amino]pyridin-1-ium-1-yl]methyl]phenyl]ethyl]phenyl]methyl]-N,N-bis(prop-2-enyl)pyridin-1-ium-4-amine dibromide?
The IUPAC name of 1-[[4-[2-[4-[[4-[bis(prop-2-enyl)amino]pyridin-1-ium-1-yl]methyl]phenyl]ethyl]phenyl]methyl]-N,N-bis(prop-2-enyl)pyridin-1-ium-4-amine dibromide (CID 10723546) is 1-[[4-[2-[4-[[4-[bis(prop-2-enyl)amino]pyridin-1-ium-1-yl]methyl]phenyl]ethyl]phenyl]methyl]-N,N-bis(prop-2-enyl)pyridin-1-ium-4-amine dibromide.
What is the SMILES notation for 1-[[4-[2-[4-[[4-[bis(prop-2-enyl)amino]pyridin-1-ium-1-yl]methyl]phenyl]ethyl]phenyl]methyl]-N,N-bis(prop-2-enyl)pyridin-1-ium-4-amine dibromide?
The canonical SMILES for 1-[[4-[2-[4-[[4-[bis(prop-2-enyl)amino]pyridin-1-ium-1-yl]methyl]phenyl]ethyl]phenyl]methyl]-N,N-bis(prop-2-enyl)pyridin-1-ium-4-amine dibromide is C=CCN(CC=C)c1cc[n+](Cc2ccc(CCc3ccc(C[n+]4ccc(N(CC=C)CC=C)cc4)cc3)cc2)cc1.[Br-].[Br-].
What is the InChIKey of 1-[[4-[2-[4-[[4-[bis(prop-2-enyl)amino]pyridin-1-ium-1-yl]methyl]phenyl]ethyl]phenyl]methyl]-N,N-bis(prop-2-enyl)pyridin-1-ium-4-amine dibromide?
The InChIKey is VYEUBUTUSWMBNI-UHFFFAOYSA-L. The full InChI is InChI=1S/C38H44N4.2BrH/c1-5-23-41(24-6-2)37-19-27-39(28-20-37)31-35-15-11-33(12-16-35)9-10-34-13-17-36(18-14-34)32-40-29-21-38(22-30-40)42(25-7-3)26-8-4;;/h5-8,11-22,27-30H,1-4,9-10,23-26,31-32H2;2*1H/q+2;;/p-2.
What are the key properties of 1-[[4-[2-[4-[[4-[bis(prop-2-enyl)amino]pyridin-1-ium-1-yl]methyl]phenyl]ethyl]phenyl]methyl]-N,N-bis(prop-2-enyl)pyridin-1-ium-4-amine dibromide?
1-[[4-[2-[4-[[4-[bis(prop-2-enyl)amino]pyridin-1-ium-1-yl]methyl]phenyl]ethyl]phenyl]methyl]-N,N-bis(prop-2-enyl)pyridin-1-ium-4-amine dibromide has a molecular weight of 716.61 g/mol, XLogP of 0.51, 17 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[[4-[2-[4-[[4-[bis(prop-2-enyl)amino]pyridin-1-ium-1-yl]methyl]phenyl]ethyl]phenyl]methyl]-N,N-bis(prop-2-enyl)pyridin-1-ium-4-amine dibromide is sourced from PubChem (CID 10723546), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).