N-[N'-[(3,4-dichlorophenyl)methyl]carbamimidoyl]-N'-[6-[[[[N'-[(3,4-dichlorophenyl)methyl]carbamimidoyl]amino]-piperidin-1-ylmethylidene]amino]hexyl]piperidine-1-carboximidamide;hydrochloride

C34H49Cl5N10 — CID 44523201

IUPACN-[N'-[(3,4-dichlorophenyl)methyl]carbamimidoyl]-N'-[6-[[[[N'-[(3,4-dichlorophenyl)methyl]carbamimidoyl]amino]-piperidin-1-ylmethylidene]amino]hexyl]piperidine-1-carboximidamide;hydrochloride
SMILESCl.N/C(=N\Cc1ccc(Cl)c(Cl)c1)N/C(=N/CCCCCC/N=C(\N/C(N)=N/Cc1ccc(Cl)c(Cl)c1)N1CCCCC1)N1CCCCC1
InChIInChI=1S/C34H48Cl4N10.ClH/c35-27-13-11-25(21-29(27)37)23-43-31(39)45-33(47-17-7-3-8-18-47)41-15-5-1-2-6-16-42-34(48-19-9-4-10-20-48)46-32(40)44-24-26-12-14-28(36)30(38)22-26;/h11-14,21-22H,1-10,15-20,23-24H2,(H3,39,41,43,45)(H3,40,42,44,46);1H
InChIKeyFLDXWXNUBAYOEW-UHFFFAOYSA-N
MW775.10 g/mol
LogP7.47
Rot. Bonds11

About N-[N'-[(3,4-dichlorophenyl)methyl]carbamimidoyl]-N'-[6-[[[[N'-[(3,4-dichlorophenyl)methyl]carbamimidoyl]amino]-piperidin-1-ylmethylidene]amino]hexyl]piperidine-1-carboximidamide;hydrochloride

N-[N'-[(3,4-dichlorophenyl)methyl]carbamimidoyl]-N'-[6-[[[[N'-[(3,4-dichlorophenyl)methyl]carbamimidoyl]amino]-piperidin-1-ylmethylidene]amino]hexyl]piperidine-1-carboximidamide;hydrochloride (PubChem CID 44523201) has the molecular formula C34H49Cl5N10 and a molecular weight of 775.10 g/mol. Its IUPAC name is N-[N'-[(3,4-dichlorophenyl)methyl]carbamimidoyl]-N'-[6-[[[[N'-[(3,4-dichlorophenyl)methyl]carbamimidoyl]amino]-piperidin-1-ylmethylidene]amino]hexyl]piperidine-1-carboximidamide;hydrochloride.

Molecular Properties

Compound NameN-[N'-[(3,4-dichlorophenyl)methyl]carbamimidoyl]-N'-[6-[[[[N'-[(3,4-dichlorophenyl)methyl]carbamimidoyl]amino]-piperidin-1-ylmethylidene]amino]hexyl]piperidine-1-carboximidamide;hydrochloride
PubChem CID44523201
Molecular FormulaC34H49Cl5N10
Molecular Weight775.10 g/mol
Exact Mass772.26
IUPAC NameN-[N'-[(3,4-dichlorophenyl)methyl]carbamimidoyl]-N'-[6-[[[[N'-[(3,4-dichlorophenyl)methyl]carbamimidoyl]amino]-piperidin-1-ylmethylidene]amino]hexyl]piperidine-1-carboximidamide;hydrochloride
SMILESCl.N/C(=N\Cc1ccc(Cl)c(Cl)c1)N/C(=N/CCCCCC/N=C(\N/C(N)=N/Cc1ccc(Cl)c(Cl)c1)N1CCCCC1)N1CCCCC1
InChIInChI=1S/C34H48Cl4N10.ClH/c35-27-13-11-25(21-29(27)37)23-43-31(39)45-33(47-17-7-3-8-18-47)41-15-5-1-2-6-16-42-34(48-19-9-4-10-20-48)46-32(40)44-24-26-12-14-28(36)30(38)22-26;/h11-14,21-22H,1-10,15-20,23-24H2,(H3,39,41,43,45)(H3,40,42,44,46);1H
InChIKeyFLDXWXNUBAYOEW-UHFFFAOYSA-N
XLogP7.47
TPSA132.02 Ų
H-Bond Donors4
H-Bond Acceptors4
Rotatable Bonds11
Heavy Atoms49
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500775.10
LogP ≤ 57.47
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'imine_2', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of N-[N'-[(3,4-dichlorophenyl)methyl]carbamimidoyl]-N'-[6-[[[[N'-[(3,4-dichlorophenyl)methyl]carbamimidoyl]amino]-piperidin-1-ylmethylidene]amino]hexyl]piperidine-1-carboximidamide;hydrochloride?
The IUPAC name of N-[N'-[(3,4-dichlorophenyl)methyl]carbamimidoyl]-N'-[6-[[[[N'-[(3,4-dichlorophenyl)methyl]carbamimidoyl]amino]-piperidin-1-ylmethylidene]amino]hexyl]piperidine-1-carboximidamide;hydrochloride (CID 44523201) is N-[N'-[(3,4-dichlorophenyl)methyl]carbamimidoyl]-N'-[6-[[[[N'-[(3,4-dichlorophenyl)methyl]carbamimidoyl]amino]-piperidin-1-ylmethylidene]amino]hexyl]piperidine-1-carboximidamide;hydrochloride.
What is the SMILES notation for N-[N'-[(3,4-dichlorophenyl)methyl]carbamimidoyl]-N'-[6-[[[[N'-[(3,4-dichlorophenyl)methyl]carbamimidoyl]amino]-piperidin-1-ylmethylidene]amino]hexyl]piperidine-1-carboximidamide;hydrochloride?
The canonical SMILES for N-[N'-[(3,4-dichlorophenyl)methyl]carbamimidoyl]-N'-[6-[[[[N'-[(3,4-dichlorophenyl)methyl]carbamimidoyl]amino]-piperidin-1-ylmethylidene]amino]hexyl]piperidine-1-carboximidamide;hydrochloride is Cl.N/C(=N\Cc1ccc(Cl)c(Cl)c1)N/C(=N/CCCCCC/N=C(\N/C(N)=N/Cc1ccc(Cl)c(Cl)c1)N1CCCCC1)N1CCCCC1.
What is the InChIKey of N-[N'-[(3,4-dichlorophenyl)methyl]carbamimidoyl]-N'-[6-[[[[N'-[(3,4-dichlorophenyl)methyl]carbamimidoyl]amino]-piperidin-1-ylmethylidene]amino]hexyl]piperidine-1-carboximidamide;hydrochloride?
The InChIKey is FLDXWXNUBAYOEW-UHFFFAOYSA-N. The full InChI is InChI=1S/C34H48Cl4N10.ClH/c35-27-13-11-25(21-29(27)37)23-43-31(39)45-33(47-17-7-3-8-18-47)41-15-5-1-2-6-16-42-34(48-19-9-4-10-20-48)46-32(40)44-24-26-12-14-28(36)30(38)22-26;/h11-14,21-22H,1-10,15-20,23-24H2,(H3,39,41,43,45)(H3,40,42,44,46);1H.
What are the key properties of N-[N'-[(3,4-dichlorophenyl)methyl]carbamimidoyl]-N'-[6-[[[[N'-[(3,4-dichlorophenyl)methyl]carbamimidoyl]amino]-piperidin-1-ylmethylidene]amino]hexyl]piperidine-1-carboximidamide;hydrochloride?
N-[N'-[(3,4-dichlorophenyl)methyl]carbamimidoyl]-N'-[6-[[[[N'-[(3,4-dichlorophenyl)methyl]carbamimidoyl]amino]-piperidin-1-ylmethylidene]amino]hexyl]piperidine-1-carboximidamide;hydrochloride has a molecular weight of 775.10 g/mol, XLogP of 7.47, 11 rotatable bonds, 4 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-[N'-[(3,4-dichlorophenyl)methyl]carbamimidoyl]-N'-[6-[[[[N'-[(3,4-dichlorophenyl)methyl]carbamimidoyl]amino]-piperidin-1-ylmethylidene]amino]hexyl]piperidine-1-carboximidamide;hydrochloride is sourced from PubChem (CID 44523201), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).