3-[N'-[(3,4-dichlorophenyl)methyl]carbamimidoyl]-2-[6-[[[[N'-[(3,4-dichlorophenyl)methyl]carbamimidoyl]amino]-(dimethylamino)methylidene]amino]hexyl]-1,1-dimethylguanidine;hydrochloride

C28H41Cl5N10 — CID 44523205

IUPAC3-[N'-[(3,4-dichlorophenyl)methyl]carbamimidoyl]-2-[6-[[[[N'-[(3,4-dichlorophenyl)methyl]carbamimidoyl]amino]-(dimethylamino)methylidene]amino]hexyl]-1,1-dimethylguanidine;hydrochloride
SMILESCN(C)/C(=N\CCCCCC/N=C(/N/C(N)=N/Cc1ccc(Cl)c(Cl)c1)N(C)C)N/C(N)=N/Cc1ccc(Cl)c(Cl)c1.Cl
InChIInChI=1S/C28H40Cl4N10.ClH/c1-41(2)27(39-25(33)37-17-19-9-11-21(29)23(31)15-19)35-13-7-5-6-8-14-36-28(42(3)4)40-26(34)38-18-20-10-12-22(30)24(32)16-20;/h9-12,15-16H,5-8,13-14,17-18H2,1-4H3,(H3,33,35,37,39)(H3,34,36,38,40);1H
InChIKeyMNEYAWFKXHGIIP-UHFFFAOYSA-N
MW694.97 g/mol
LogP5.63
Rot. Bonds11

About 3-[N'-[(3,4-dichlorophenyl)methyl]carbamimidoyl]-2-[6-[[[[N'-[(3,4-dichlorophenyl)methyl]carbamimidoyl]amino]-(dimethylamino)methylidene]amino]hexyl]-1,1-dimethylguanidine;hydrochloride

3-[N'-[(3,4-dichlorophenyl)methyl]carbamimidoyl]-2-[6-[[[[N'-[(3,4-dichlorophenyl)methyl]carbamimidoyl]amino]-(dimethylamino)methylidene]amino]hexyl]-1,1-dimethylguanidine;hydrochloride (PubChem CID 44523205) has the molecular formula C28H41Cl5N10 and a molecular weight of 694.97 g/mol. Its IUPAC name is 3-[N'-[(3,4-dichlorophenyl)methyl]carbamimidoyl]-2-[6-[[[[N'-[(3,4-dichlorophenyl)methyl]carbamimidoyl]amino]-(dimethylamino)methylidene]amino]hexyl]-1,1-dimethylguanidine;hydrochloride.

Molecular Properties

Compound Name3-[N'-[(3,4-dichlorophenyl)methyl]carbamimidoyl]-2-[6-[[[[N'-[(3,4-dichlorophenyl)methyl]carbamimidoyl]amino]-(dimethylamino)methylidene]amino]hexyl]-1,1-dimethylguanidine;hydrochloride
PubChem CID44523205
Molecular FormulaC28H41Cl5N10
Molecular Weight694.97 g/mol
Exact Mass692.20
IUPAC Name3-[N'-[(3,4-dichlorophenyl)methyl]carbamimidoyl]-2-[6-[[[[N'-[(3,4-dichlorophenyl)methyl]carbamimidoyl]amino]-(dimethylamino)methylidene]amino]hexyl]-1,1-dimethylguanidine;hydrochloride
SMILESCN(C)/C(=N\CCCCCC/N=C(/N/C(N)=N/Cc1ccc(Cl)c(Cl)c1)N(C)C)N/C(N)=N/Cc1ccc(Cl)c(Cl)c1.Cl
InChIInChI=1S/C28H40Cl4N10.ClH/c1-41(2)27(39-25(33)37-17-19-9-11-21(29)23(31)15-19)35-13-7-5-6-8-14-36-28(42(3)4)40-26(34)38-18-20-10-12-22(30)24(32)16-20;/h9-12,15-16H,5-8,13-14,17-18H2,1-4H3,(H3,33,35,37,39)(H3,34,36,38,40);1H
InChIKeyMNEYAWFKXHGIIP-UHFFFAOYSA-N
XLogP5.63
TPSA132.02 Ų
H-Bond Donors4
H-Bond Acceptors4
Rotatable Bonds11
Heavy Atoms43
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500694.97
LogP ≤ 55.63
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 3-[N'-[(3,4-dichlorophenyl)methyl]carbamimidoyl]-2-[6-[[[[N'-[(3,4-dichlorophenyl)methyl]carbamimidoyl]amino]-(dimethylamino)methylidene]amino]hexyl]-1,1-dimethylguanidine;hydrochloride?
The IUPAC name of 3-[N'-[(3,4-dichlorophenyl)methyl]carbamimidoyl]-2-[6-[[[[N'-[(3,4-dichlorophenyl)methyl]carbamimidoyl]amino]-(dimethylamino)methylidene]amino]hexyl]-1,1-dimethylguanidine;hydrochloride (CID 44523205) is 3-[N'-[(3,4-dichlorophenyl)methyl]carbamimidoyl]-2-[6-[[[[N'-[(3,4-dichlorophenyl)methyl]carbamimidoyl]amino]-(dimethylamino)methylidene]amino]hexyl]-1,1-dimethylguanidine;hydrochloride.
What is the SMILES notation for 3-[N'-[(3,4-dichlorophenyl)methyl]carbamimidoyl]-2-[6-[[[[N'-[(3,4-dichlorophenyl)methyl]carbamimidoyl]amino]-(dimethylamino)methylidene]amino]hexyl]-1,1-dimethylguanidine;hydrochloride?
The canonical SMILES for 3-[N'-[(3,4-dichlorophenyl)methyl]carbamimidoyl]-2-[6-[[[[N'-[(3,4-dichlorophenyl)methyl]carbamimidoyl]amino]-(dimethylamino)methylidene]amino]hexyl]-1,1-dimethylguanidine;hydrochloride is CN(C)/C(=N\CCCCCC/N=C(/N/C(N)=N/Cc1ccc(Cl)c(Cl)c1)N(C)C)N/C(N)=N/Cc1ccc(Cl)c(Cl)c1.Cl.
What is the InChIKey of 3-[N'-[(3,4-dichlorophenyl)methyl]carbamimidoyl]-2-[6-[[[[N'-[(3,4-dichlorophenyl)methyl]carbamimidoyl]amino]-(dimethylamino)methylidene]amino]hexyl]-1,1-dimethylguanidine;hydrochloride?
The InChIKey is MNEYAWFKXHGIIP-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H40Cl4N10.ClH/c1-41(2)27(39-25(33)37-17-19-9-11-21(29)23(31)15-19)35-13-7-5-6-8-14-36-28(42(3)4)40-26(34)38-18-20-10-12-22(30)24(32)16-20;/h9-12,15-16H,5-8,13-14,17-18H2,1-4H3,(H3,33,35,37,39)(H3,34,36,38,40);1H.
What are the key properties of 3-[N'-[(3,4-dichlorophenyl)methyl]carbamimidoyl]-2-[6-[[[[N'-[(3,4-dichlorophenyl)methyl]carbamimidoyl]amino]-(dimethylamino)methylidene]amino]hexyl]-1,1-dimethylguanidine;hydrochloride?
3-[N'-[(3,4-dichlorophenyl)methyl]carbamimidoyl]-2-[6-[[[[N'-[(3,4-dichlorophenyl)methyl]carbamimidoyl]amino]-(dimethylamino)methylidene]amino]hexyl]-1,1-dimethylguanidine;hydrochloride has a molecular weight of 694.97 g/mol, XLogP of 5.63, 11 rotatable bonds, 4 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[N'-[(3,4-dichlorophenyl)methyl]carbamimidoyl]-2-[6-[[[[N'-[(3,4-dichlorophenyl)methyl]carbamimidoyl]amino]-(dimethylamino)methylidene]amino]hexyl]-1,1-dimethylguanidine;hydrochloride is sourced from PubChem (CID 44523205), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).