1-[N'-[6-[[amino-(diaminomethylideneamino)methylidene]amino]hexyl]carbamimidoyl]-2,3-bis(2-ethylhexyl)guanidine;dihydrochloride

C26H58Cl2N10 — CID 71435500

IUPAC1-[N'-[6-[[amino-(diaminomethylideneamino)methylidene]amino]hexyl]carbamimidoyl]-2,3-bis(2-ethylhexyl)guanidine;dihydrochloride
SMILESCCCCC(CC)CNC(=NCC(CC)CCCC)NC(=NCCCCCCN=C(N)N=C(N)N)N.Cl.Cl
InChIInChI=1S/C26H56N10.2ClH/c1-5-9-15-21(7-3)19-33-26(34-20-22(8-4)16-10-6-2)36-25(30)32-18-14-12-11-13-17-31-24(29)35-23(27)28;;/h21-22H,5-20H2,1-4H3,(H6,27,28,29,31,35)(H4,30,32,33,34,36);2*1H
InChIKeyFESSYEXKUVGNBS-UHFFFAOYSA-N
MW581.70 g/mol
LogP—
Rot. Bonds23

About 1-[N'-[6-[[amino-(diaminomethylideneamino)methylidene]amino]hexyl]carbamimidoyl]-2,3-bis(2-ethylhexyl)guanidine;dihydrochloride

1-[N'-[6-[[amino-(diaminomethylideneamino)methylidene]amino]hexyl]carbamimidoyl]-2,3-bis(2-ethylhexyl)guanidine;dihydrochloride (PubChem CID 71435500) has the molecular formula C26H58Cl2N10 and a molecular weight of 581.70 g/mol. Its IUPAC name is 1-[N'-[6-[[amino-(diaminomethylideneamino)methylidene]amino]hexyl]carbamimidoyl]-2,3-bis(2-ethylhexyl)guanidine;dihydrochloride.

Molecular Properties

Compound Name1-[N'-[6-[[amino-(diaminomethylideneamino)methylidene]amino]hexyl]carbamimidoyl]-2,3-bis(2-ethylhexyl)guanidine;dihydrochloride
PubChem CID71435500
Molecular FormulaC26H58Cl2N10
Molecular Weight581.70 g/mol
Exact Mass580.42
IUPAC Name1-[N'-[6-[[amino-(diaminomethylideneamino)methylidene]amino]hexyl]carbamimidoyl]-2,3-bis(2-ethylhexyl)guanidine;dihydrochloride
SMILESCCCCC(CC)CNC(=NCC(CC)CCCC)NC(=NCCCCCCN=C(N)N=C(N)N)N.Cl.Cl
InChIInChI=1S/C26H56N10.2ClH/c1-5-9-15-21(7-3)19-33-26(34-20-22(8-4)16-10-6-2)36-25(30)32-18-14-12-11-13-17-31-24(29)35-23(27)28;;/h21-22H,5-20H2,1-4H3,(H6,27,28,29,31,35)(H4,30,32,33,34,36);2*1H
InChIKeyFESSYEXKUVGNBS-UHFFFAOYSA-N
XLogP—
TPSA178.00 Ų
H-Bond Donors8
H-Bond Acceptors3
Rotatable Bonds23
Heavy Atoms38
Complexity653

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500581.70
H-Bond Donors ≤ 58
H-Bond Acceptors ≤ 103

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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Related Compounds

Alexidine dihydrochloride
CID 102678
Guanidine, N,N',N''-tris(3,7-dimethyloctyl)-, hydrochloride (1:1)
CID 92040803
1-[N'-[5-[[amino-[[N'-(2-ethylhexyl)carbamimidoyl]amino]methylidene]amino]pentyl]carbamimidoyl]-2-(2-ethylhexyl)guanidine;dihydrochloride
CID 145966213
1-[N'-[6-[[amino-[[N'-[(2R)-2-ethylhexyl]carbamimidoyl]amino]methylidene]amino]hexyl]carbamimidoyl]-2-[(2R)-2-ethylhexyl]guanidine;dihydrochloride
CID 72695951
1-[N'-[6-[[amino-[[N'-[(2S)-2-ethylhexyl]carbamimidoyl]amino]methylidene]amino]hexyl]carbamimidoyl]-2-[(2S)-2-ethylhexyl]guanidine;dihydrochloride
CID 73416510
Alexidine [MI]
CID 176523220
1-[N'-[6-[[amino-[[N'-(2-ethylhexyl)carbamimidoyl]amino]methylidene]amino]hexyl]carbamimidoyl]-2-(2-ethylhexyl)guanidine dichloride
CID 44282762
1,2,3-Tris(3,7-dimethyloctyl)guanidine
CID 92040804
1-[N'-[5-[[amino-[[N-(2-ethylhexyl)carbamimidoyl]amino]methylidene]amino]pentyl]carbamimidoyl]-2-(2-ethylhexyl)guanidine;dihydrochloride
CID 176524980
N,N''-Bis(2-ethylhexyl)guanidine
CID 20070090
1-[[4-(Aminomethyl)cyclohexyl]methyl]-2,3-dimethylguanidine
CID 21334587
1-(2-Ethylhexyl)-2-methylguanidine
CID 23103868

Frequently Asked Questions

What is the IUPAC name of 1-[N'-[6-[[amino-(diaminomethylideneamino)methylidene]amino]hexyl]carbamimidoyl]-2,3-bis(2-ethylhexyl)guanidine;dihydrochloride?
The IUPAC name of 1-[N'-[6-[[amino-(diaminomethylideneamino)methylidene]amino]hexyl]carbamimidoyl]-2,3-bis(2-ethylhexyl)guanidine;dihydrochloride (CID 71435500) is 1-[N'-[6-[[amino-(diaminomethylideneamino)methylidene]amino]hexyl]carbamimidoyl]-2,3-bis(2-ethylhexyl)guanidine;dihydrochloride.
What is the SMILES notation for 1-[N'-[6-[[amino-(diaminomethylideneamino)methylidene]amino]hexyl]carbamimidoyl]-2,3-bis(2-ethylhexyl)guanidine;dihydrochloride?
The canonical SMILES for 1-[N'-[6-[[amino-(diaminomethylideneamino)methylidene]amino]hexyl]carbamimidoyl]-2,3-bis(2-ethylhexyl)guanidine;dihydrochloride is CCCCC(CC)CNC(=NCC(CC)CCCC)NC(=NCCCCCCN=C(N)N=C(N)N)N.Cl.Cl.
What is the InChIKey of 1-[N'-[6-[[amino-(diaminomethylideneamino)methylidene]amino]hexyl]carbamimidoyl]-2,3-bis(2-ethylhexyl)guanidine;dihydrochloride?
The InChIKey is FESSYEXKUVGNBS-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H56N10.2ClH/c1-5-9-15-21(7-3)19-33-26(34-20-22(8-4)16-10-6-2)36-25(30)32-18-14-12-11-13-17-31-24(29)35-23(27)28;;/h21-22H,5-20H2,1-4H3,(H6,27,28,29,31,35)(H4,30,32,33,34,36);2*1H.
What are the key properties of 1-[N'-[6-[[amino-(diaminomethylideneamino)methylidene]amino]hexyl]carbamimidoyl]-2,3-bis(2-ethylhexyl)guanidine;dihydrochloride?
1-[N'-[6-[[amino-(diaminomethylideneamino)methylidene]amino]hexyl]carbamimidoyl]-2,3-bis(2-ethylhexyl)guanidine;dihydrochloride has a molecular weight of 581.70 g/mol, XLogP of not available, 23 rotatable bonds, 8 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[N'-[6-[[amino-(diaminomethylideneamino)methylidene]amino]hexyl]carbamimidoyl]-2,3-bis(2-ethylhexyl)guanidine;dihydrochloride is sourced from PubChem (CID 71435500), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).