1-[N'-[6-[[amino-[[N'-[(2R)-2-ethylhexyl]carbamimidoyl]amino]methylidene]amino]hexyl]carbamimidoyl]-2-[(2R)-2-ethylhexyl]guanidine;dihydrochloride

C26H58Cl2N10 — CID 72695951

IUPAC1-[N'-[6-[[amino-[[N'-[(2R)-2-ethylhexyl]carbamimidoyl]amino]methylidene]amino]hexyl]carbamimidoyl]-2-[(2R)-2-ethylhexyl]guanidine;dihydrochloride
SMILESCCCC[C@@H](CC)C/N=C(\N)N/C(N)=N/CCCCCC/N=C(\N)N/C(N)=N/C[C@H](CC)CCCC.Cl.Cl
InChIInChI=1S/C26H56N10.2ClH/c1-5-9-15-21(7-3)19-33-25(29)35-23(27)31-17-13-11-12-14-18-32-24(28)36-26(30)34-20-22(8-4)16-10-6-2;;/h21-22H,5-20H2,1-4H3,(H5,27,29,31,33,35)(H5,28,30,32,34,36);2*1H/t21-,22-;;/m1../s1
InChIKeyBRJJFBHTDVWTCJ-XZHZQXPNSA-N
MW581.73 g/mol
LogP4.26
Rot. Bonds19

About 1-[N'-[6-[[amino-[[N'-[(2R)-2-ethylhexyl]carbamimidoyl]amino]methylidene]amino]hexyl]carbamimidoyl]-2-[(2R)-2-ethylhexyl]guanidine;dihydrochloride

1-[N'-[6-[[amino-[[N'-[(2R)-2-ethylhexyl]carbamimidoyl]amino]methylidene]amino]hexyl]carbamimidoyl]-2-[(2R)-2-ethylhexyl]guanidine;dihydrochloride (PubChem CID 72695951) has the molecular formula C26H58Cl2N10 and a molecular weight of 581.73 g/mol. Its IUPAC name is 1-[N'-[6-[[amino-[[N'-[(2R)-2-ethylhexyl]carbamimidoyl]amino]methylidene]amino]hexyl]carbamimidoyl]-2-[(2R)-2-ethylhexyl]guanidine;dihydrochloride.

Molecular Properties

Compound Name1-[N'-[6-[[amino-[[N'-[(2R)-2-ethylhexyl]carbamimidoyl]amino]methylidene]amino]hexyl]carbamimidoyl]-2-[(2R)-2-ethylhexyl]guanidine;dihydrochloride
PubChem CID72695951
Molecular FormulaC26H58Cl2N10
Molecular Weight581.73 g/mol
Exact Mass580.42
IUPAC Name1-[N'-[6-[[amino-[[N'-[(2R)-2-ethylhexyl]carbamimidoyl]amino]methylidene]amino]hexyl]carbamimidoyl]-2-[(2R)-2-ethylhexyl]guanidine;dihydrochloride
SMILESCCCC[C@@H](CC)C/N=C(\N)N/C(N)=N/CCCCCC/N=C(\N)N/C(N)=N/C[C@H](CC)CCCC.Cl.Cl
InChIInChI=1S/C26H56N10.2ClH/c1-5-9-15-21(7-3)19-33-25(29)35-23(27)31-17-13-11-12-14-18-32-24(28)36-26(30)34-20-22(8-4)16-10-6-2;;/h21-22H,5-20H2,1-4H3,(H5,27,29,31,33,35)(H5,28,30,32,34,36);2*1H/t21-,22-;;/m1../s1
InChIKeyBRJJFBHTDVWTCJ-XZHZQXPNSA-N
XLogP4.26
TPSA177.58 Ų
H-Bond Donors6
H-Bond Acceptors4
Rotatable Bonds19
Heavy Atoms38
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500581.73
LogP ≤ 54.26
H-Bond Donors ≤ 56
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 1-[N'-[6-[[amino-[[N'-[(2R)-2-ethylhexyl]carbamimidoyl]amino]methylidene]amino]hexyl]carbamimidoyl]-2-[(2R)-2-ethylhexyl]guanidine;dihydrochloride?
The IUPAC name of 1-[N'-[6-[[amino-[[N'-[(2R)-2-ethylhexyl]carbamimidoyl]amino]methylidene]amino]hexyl]carbamimidoyl]-2-[(2R)-2-ethylhexyl]guanidine;dihydrochloride (CID 72695951) is 1-[N'-[6-[[amino-[[N'-[(2R)-2-ethylhexyl]carbamimidoyl]amino]methylidene]amino]hexyl]carbamimidoyl]-2-[(2R)-2-ethylhexyl]guanidine;dihydrochloride.
What is the SMILES notation for 1-[N'-[6-[[amino-[[N'-[(2R)-2-ethylhexyl]carbamimidoyl]amino]methylidene]amino]hexyl]carbamimidoyl]-2-[(2R)-2-ethylhexyl]guanidine;dihydrochloride?
The canonical SMILES for 1-[N'-[6-[[amino-[[N'-[(2R)-2-ethylhexyl]carbamimidoyl]amino]methylidene]amino]hexyl]carbamimidoyl]-2-[(2R)-2-ethylhexyl]guanidine;dihydrochloride is CCCC[C@@H](CC)C/N=C(\N)N/C(N)=N/CCCCCC/N=C(\N)N/C(N)=N/C[C@H](CC)CCCC.Cl.Cl.
What is the InChIKey of 1-[N'-[6-[[amino-[[N'-[(2R)-2-ethylhexyl]carbamimidoyl]amino]methylidene]amino]hexyl]carbamimidoyl]-2-[(2R)-2-ethylhexyl]guanidine;dihydrochloride?
The InChIKey is BRJJFBHTDVWTCJ-XZHZQXPNSA-N. The full InChI is InChI=1S/C26H56N10.2ClH/c1-5-9-15-21(7-3)19-33-25(29)35-23(27)31-17-13-11-12-14-18-32-24(28)36-26(30)34-20-22(8-4)16-10-6-2;;/h21-22H,5-20H2,1-4H3,(H5,27,29,31,33,35)(H5,28,30,32,34,36);2*1H/t21-,22-;;/m1../s1.
What are the key properties of 1-[N'-[6-[[amino-[[N'-[(2R)-2-ethylhexyl]carbamimidoyl]amino]methylidene]amino]hexyl]carbamimidoyl]-2-[(2R)-2-ethylhexyl]guanidine;dihydrochloride?
1-[N'-[6-[[amino-[[N'-[(2R)-2-ethylhexyl]carbamimidoyl]amino]methylidene]amino]hexyl]carbamimidoyl]-2-[(2R)-2-ethylhexyl]guanidine;dihydrochloride has a molecular weight of 581.73 g/mol, XLogP of 4.26, 19 rotatable bonds, 6 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[N'-[6-[[amino-[[N'-[(2R)-2-ethylhexyl]carbamimidoyl]amino]methylidene]amino]hexyl]carbamimidoyl]-2-[(2R)-2-ethylhexyl]guanidine;dihydrochloride is sourced from PubChem (CID 72695951), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).