N-[4-[4-[2-(5,6-dichloro-1,3-diethylbenzimidazol-2-ylidene)ethylidene]-2,3-dihydro-1H-pyrido[1,2-a]benzimidazol-10-ium-5-yl]butylsulfonyl]acetamide iodide

C30H36Cl2IN5O3S — CID 87446044

IUPACN-[4-[4-[2-(5,6-dichloro-1,3-diethylbenzimidazol-2-ylidene)ethylidene]-2,3-dihydro-1H-pyrido[1,2-a]benzimidazol-10-ium-5-yl]butylsulfonyl]acetamide iodide
SMILESCCN1C(=CC=C2CCC[n+]3c2n(CCCCS(=O)(=O)NC(C)=O)c2ccccc23)N(CC)c2cc(Cl)c(Cl)cc21.[I-]
InChIInChI=1S/C30H35Cl2N5O3S.HI/c1-4-34-27-19-23(31)24(32)20-28(27)35(5-2)29(34)15-14-22-11-10-17-37-26-13-7-6-12-25(26)36(30(22)37)16-8-9-18-41(39,40)33-21(3)38;/h6-7,12-15,19-20H,4-5,8-11,16-18H2,1-3H3;1H
InChIKeyYXBOPYKZMYYRFW-UHFFFAOYSA-N
MW744.53 g/mol
LogP2.87
Rot. Bonds9

About N-[4-[4-[2-(5,6-dichloro-1,3-diethylbenzimidazol-2-ylidene)ethylidene]-2,3-dihydro-1H-pyrido[1,2-a]benzimidazol-10-ium-5-yl]butylsulfonyl]acetamide iodide

N-[4-[4-[2-(5,6-dichloro-1,3-diethylbenzimidazol-2-ylidene)ethylidene]-2,3-dihydro-1H-pyrido[1,2-a]benzimidazol-10-ium-5-yl]butylsulfonyl]acetamide iodide (PubChem CID 87446044) has the molecular formula C30H36Cl2IN5O3S and a molecular weight of 744.53 g/mol. Its IUPAC name is N-[4-[4-[2-(5,6-dichloro-1,3-diethylbenzimidazol-2-ylidene)ethylidene]-2,3-dihydro-1H-pyrido[1,2-a]benzimidazol-10-ium-5-yl]butylsulfonyl]acetamide iodide.

Molecular Properties

Compound NameN-[4-[4-[2-(5,6-dichloro-1,3-diethylbenzimidazol-2-ylidene)ethylidene]-2,3-dihydro-1H-pyrido[1,2-a]benzimidazol-10-ium-5-yl]butylsulfonyl]acetamide iodide
PubChem CID87446044
Molecular FormulaC30H36Cl2IN5O3S
Molecular Weight744.53 g/mol
Exact Mass743.10
IUPAC NameN-[4-[4-[2-(5,6-dichloro-1,3-diethylbenzimidazol-2-ylidene)ethylidene]-2,3-dihydro-1H-pyrido[1,2-a]benzimidazol-10-ium-5-yl]butylsulfonyl]acetamide iodide
SMILESCCN1C(=CC=C2CCC[n+]3c2n(CCCCS(=O)(=O)NC(C)=O)c2ccccc23)N(CC)c2cc(Cl)c(Cl)cc21.[I-]
InChIInChI=1S/C30H35Cl2N5O3S.HI/c1-4-34-27-19-23(31)24(32)20-28(27)35(5-2)29(34)15-14-22-11-10-17-37-26-13-7-6-12-25(26)36(30(22)37)16-8-9-18-41(39,40)33-21(3)38;/h6-7,12-15,19-20H,4-5,8-11,16-18H2,1-3H3;1H
InChIKeyYXBOPYKZMYYRFW-UHFFFAOYSA-N
XLogP2.87
TPSA78.53 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds9
Heavy Atoms42
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500744.53
LogP ≤ 52.87
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'dyes5A(27)', 'substructure': 'N/A'}, {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'iodine', '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-[4-[4-[2-(5,6-dichloro-1,3-diethylbenzimidazol-2-ylidene)ethylidene]-2,3-dihydro-1H-pyrido[1,2-a]benzimidazol-10-ium-5-yl]butylsulfonyl]acetamide iodide?
The IUPAC name of N-[4-[4-[2-(5,6-dichloro-1,3-diethylbenzimidazol-2-ylidene)ethylidene]-2,3-dihydro-1H-pyrido[1,2-a]benzimidazol-10-ium-5-yl]butylsulfonyl]acetamide iodide (CID 87446044) is N-[4-[4-[2-(5,6-dichloro-1,3-diethylbenzimidazol-2-ylidene)ethylidene]-2,3-dihydro-1H-pyrido[1,2-a]benzimidazol-10-ium-5-yl]butylsulfonyl]acetamide iodide.
What is the SMILES notation for N-[4-[4-[2-(5,6-dichloro-1,3-diethylbenzimidazol-2-ylidene)ethylidene]-2,3-dihydro-1H-pyrido[1,2-a]benzimidazol-10-ium-5-yl]butylsulfonyl]acetamide iodide?
The canonical SMILES for N-[4-[4-[2-(5,6-dichloro-1,3-diethylbenzimidazol-2-ylidene)ethylidene]-2,3-dihydro-1H-pyrido[1,2-a]benzimidazol-10-ium-5-yl]butylsulfonyl]acetamide iodide is CCN1C(=CC=C2CCC[n+]3c2n(CCCCS(=O)(=O)NC(C)=O)c2ccccc23)N(CC)c2cc(Cl)c(Cl)cc21.[I-].
What is the InChIKey of N-[4-[4-[2-(5,6-dichloro-1,3-diethylbenzimidazol-2-ylidene)ethylidene]-2,3-dihydro-1H-pyrido[1,2-a]benzimidazol-10-ium-5-yl]butylsulfonyl]acetamide iodide?
The InChIKey is YXBOPYKZMYYRFW-UHFFFAOYSA-N. The full InChI is InChI=1S/C30H35Cl2N5O3S.HI/c1-4-34-27-19-23(31)24(32)20-28(27)35(5-2)29(34)15-14-22-11-10-17-37-26-13-7-6-12-25(26)36(30(22)37)16-8-9-18-41(39,40)33-21(3)38;/h6-7,12-15,19-20H,4-5,8-11,16-18H2,1-3H3;1H.
What are the key properties of N-[4-[4-[2-(5,6-dichloro-1,3-diethylbenzimidazol-2-ylidene)ethylidene]-2,3-dihydro-1H-pyrido[1,2-a]benzimidazol-10-ium-5-yl]butylsulfonyl]acetamide iodide?
N-[4-[4-[2-(5,6-dichloro-1,3-diethylbenzimidazol-2-ylidene)ethylidene]-2,3-dihydro-1H-pyrido[1,2-a]benzimidazol-10-ium-5-yl]butylsulfonyl]acetamide iodide has a molecular weight of 744.53 g/mol, XLogP of 2.87, 9 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for N-[4-[4-[2-(5,6-dichloro-1,3-diethylbenzimidazol-2-ylidene)ethylidene]-2,3-dihydro-1H-pyrido[1,2-a]benzimidazol-10-ium-5-yl]butylsulfonyl]acetamide iodide is sourced from PubChem (CID 87446044), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).