N-[[1-[6-[3-(4-imidazol-1-ylbutyl)imidazol-1-ium-1-yl]hexyl]quinolin-1-ium-2-yl]methylideneamino]-N-methylaniline dibromide

C33H41Br2N7 — CID 173116777

IUPACN-[[1-[6-[3-(4-imidazol-1-ylbutyl)imidazol-1-ium-1-yl]hexyl]quinolin-1-ium-2-yl]methylideneamino]-N-methylaniline dibromide
SMILESCN(N=Cc1ccc2ccccc2[n+]1CCCCCC[n+]1ccn(CCCCn2ccnc2)c1)c1ccccc1.[Br-].[Br-]
InChIInChI=1S/C33H41N7.2BrH/c1-36(31-14-5-4-6-15-31)35-27-32-18-17-30-13-7-8-16-33(30)40(32)23-10-3-2-9-21-38-25-26-39(29-38)22-12-11-20-37-24-19-34-28-37;;/h4-8,13-19,24-29H,2-3,9-12,20-23H2,1H3;2*1H/q+2;;/p-2
InChIKeySDFSVUADKDCFIV-UHFFFAOYSA-L
MW695.55 g/mol
LogP-0.37
Rot. Bonds15

About N-[[1-[6-[3-(4-imidazol-1-ylbutyl)imidazol-1-ium-1-yl]hexyl]quinolin-1-ium-2-yl]methylideneamino]-N-methylaniline dibromide

N-[[1-[6-[3-(4-imidazol-1-ylbutyl)imidazol-1-ium-1-yl]hexyl]quinolin-1-ium-2-yl]methylideneamino]-N-methylaniline dibromide (PubChem CID 173116777) has the molecular formula C33H41Br2N7 and a molecular weight of 695.55 g/mol. Its IUPAC name is N-[[1-[6-[3-(4-imidazol-1-ylbutyl)imidazol-1-ium-1-yl]hexyl]quinolin-1-ium-2-yl]methylideneamino]-N-methylaniline dibromide.

Molecular Properties

Compound NameN-[[1-[6-[3-(4-imidazol-1-ylbutyl)imidazol-1-ium-1-yl]hexyl]quinolin-1-ium-2-yl]methylideneamino]-N-methylaniline dibromide
PubChem CID173116777
Molecular FormulaC33H41Br2N7
Molecular Weight695.55 g/mol
Exact Mass693.18
IUPAC NameN-[[1-[6-[3-(4-imidazol-1-ylbutyl)imidazol-1-ium-1-yl]hexyl]quinolin-1-ium-2-yl]methylideneamino]-N-methylaniline dibromide
SMILESCN(N=Cc1ccc2ccccc2[n+]1CCCCCC[n+]1ccn(CCCCn2ccnc2)c1)c1ccccc1.[Br-].[Br-]
InChIInChI=1S/C33H41N7.2BrH/c1-36(31-14-5-4-6-15-31)35-27-32-18-17-30-13-7-8-16-33(30)40(32)23-10-3-2-9-21-38-25-26-39(29-38)22-12-11-20-37-24-19-34-28-37;;/h4-8,13-19,24-29H,2-3,9-12,20-23H2,1H3;2*1H/q+2;;/p-2
InChIKeySDFSVUADKDCFIV-UHFFFAOYSA-L
XLogP-0.37
TPSA46.11 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds15
Heavy Atoms42
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500695.55
LogP ≤ 5-0.37
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}, {'alert_name': 'quaternary_nitrogen_1', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of N-[[1-[6-[3-(4-imidazol-1-ylbutyl)imidazol-1-ium-1-yl]hexyl]quinolin-1-ium-2-yl]methylideneamino]-N-methylaniline dibromide?
The IUPAC name of N-[[1-[6-[3-(4-imidazol-1-ylbutyl)imidazol-1-ium-1-yl]hexyl]quinolin-1-ium-2-yl]methylideneamino]-N-methylaniline dibromide (CID 173116777) is N-[[1-[6-[3-(4-imidazol-1-ylbutyl)imidazol-1-ium-1-yl]hexyl]quinolin-1-ium-2-yl]methylideneamino]-N-methylaniline dibromide.
What is the SMILES notation for N-[[1-[6-[3-(4-imidazol-1-ylbutyl)imidazol-1-ium-1-yl]hexyl]quinolin-1-ium-2-yl]methylideneamino]-N-methylaniline dibromide?
The canonical SMILES for N-[[1-[6-[3-(4-imidazol-1-ylbutyl)imidazol-1-ium-1-yl]hexyl]quinolin-1-ium-2-yl]methylideneamino]-N-methylaniline dibromide is CN(N=Cc1ccc2ccccc2[n+]1CCCCCC[n+]1ccn(CCCCn2ccnc2)c1)c1ccccc1.[Br-].[Br-].
What is the InChIKey of N-[[1-[6-[3-(4-imidazol-1-ylbutyl)imidazol-1-ium-1-yl]hexyl]quinolin-1-ium-2-yl]methylideneamino]-N-methylaniline dibromide?
The InChIKey is SDFSVUADKDCFIV-UHFFFAOYSA-L. The full InChI is InChI=1S/C33H41N7.2BrH/c1-36(31-14-5-4-6-15-31)35-27-32-18-17-30-13-7-8-16-33(30)40(32)23-10-3-2-9-21-38-25-26-39(29-38)22-12-11-20-37-24-19-34-28-37;;/h4-8,13-19,24-29H,2-3,9-12,20-23H2,1H3;2*1H/q+2;;/p-2.
What are the key properties of N-[[1-[6-[3-(4-imidazol-1-ylbutyl)imidazol-1-ium-1-yl]hexyl]quinolin-1-ium-2-yl]methylideneamino]-N-methylaniline dibromide?
N-[[1-[6-[3-(4-imidazol-1-ylbutyl)imidazol-1-ium-1-yl]hexyl]quinolin-1-ium-2-yl]methylideneamino]-N-methylaniline dibromide has a molecular weight of 695.55 g/mol, XLogP of -0.37, 15 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-[[1-[6-[3-(4-imidazol-1-ylbutyl)imidazol-1-ium-1-yl]hexyl]quinolin-1-ium-2-yl]methylideneamino]-N-methylaniline dibromide is sourced from PubChem (CID 173116777), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).