1-[N'-[6-[[amino-[(N'-heptylcarbamimidoyl)amino]methylidene]amino]hexyl]carbamimidoyl]-2-heptylguanidine;hydrochloride

C24H53ClN10 — CID 90672031

IUPAC1-[N'-[6-[[amino-[(N'-heptylcarbamimidoyl)amino]methylidene]amino]hexyl]carbamimidoyl]-2-heptylguanidine;hydrochloride
SMILESCCCCCCC/N=C(\N)N/C(N)=N/CCCCCC/N=C(\N)N/C(N)=N/CCCCCCC.Cl
InChIInChI=1S/C24H52N10.ClH/c1-3-5-7-9-13-17-29-21(25)33-23(27)31-19-15-11-12-16-20-32-24(28)34-22(26)30-18-14-10-8-6-4-2;/h3-20H2,1-2H3,(H5,25,27,29,31,33)(H5,26,28,30,32,34);1H
InChIKeyTUSVBFZOTFXSNM-UHFFFAOYSA-N
MW517.21 g/mol
LogP3.35
Rot. Bonds19

About 1-[N'-[6-[[amino-[(N'-heptylcarbamimidoyl)amino]methylidene]amino]hexyl]carbamimidoyl]-2-heptylguanidine;hydrochloride

1-[N'-[6-[[amino-[(N'-heptylcarbamimidoyl)amino]methylidene]amino]hexyl]carbamimidoyl]-2-heptylguanidine;hydrochloride (PubChem CID 90672031) has the molecular formula C24H53ClN10 and a molecular weight of 517.21 g/mol. Its IUPAC name is 1-[N'-[6-[[amino-[(N'-heptylcarbamimidoyl)amino]methylidene]amino]hexyl]carbamimidoyl]-2-heptylguanidine;hydrochloride.

Molecular Properties

Compound Name1-[N'-[6-[[amino-[(N'-heptylcarbamimidoyl)amino]methylidene]amino]hexyl]carbamimidoyl]-2-heptylguanidine;hydrochloride
PubChem CID90672031
Molecular FormulaC24H53ClN10
Molecular Weight517.21 g/mol
Exact Mass516.41
IUPAC Name1-[N'-[6-[[amino-[(N'-heptylcarbamimidoyl)amino]methylidene]amino]hexyl]carbamimidoyl]-2-heptylguanidine;hydrochloride
SMILESCCCCCCC/N=C(\N)N/C(N)=N/CCCCCC/N=C(\N)N/C(N)=N/CCCCCCC.Cl
InChIInChI=1S/C24H52N10.ClH/c1-3-5-7-9-13-17-29-21(25)33-23(27)31-19-15-11-12-16-20-32-24(28)34-22(26)30-18-14-10-8-6-4-2;/h3-20H2,1-2H3,(H5,25,27,29,31,33)(H5,26,28,30,32,34);1H
InChIKeyTUSVBFZOTFXSNM-UHFFFAOYSA-N
XLogP3.35
TPSA177.58 Ų
H-Bond Donors6
H-Bond Acceptors4
Rotatable Bonds19
Heavy Atoms35
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500517.21
LogP ≤ 53.35
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'-heptylcarbamimidoyl)amino]methylidene]amino]hexyl]carbamimidoyl]-2-heptylguanidine;hydrochloride?
The IUPAC name of 1-[N'-[6-[[amino-[(N'-heptylcarbamimidoyl)amino]methylidene]amino]hexyl]carbamimidoyl]-2-heptylguanidine;hydrochloride (CID 90672031) is 1-[N'-[6-[[amino-[(N'-heptylcarbamimidoyl)amino]methylidene]amino]hexyl]carbamimidoyl]-2-heptylguanidine;hydrochloride.
What is the SMILES notation for 1-[N'-[6-[[amino-[(N'-heptylcarbamimidoyl)amino]methylidene]amino]hexyl]carbamimidoyl]-2-heptylguanidine;hydrochloride?
The canonical SMILES for 1-[N'-[6-[[amino-[(N'-heptylcarbamimidoyl)amino]methylidene]amino]hexyl]carbamimidoyl]-2-heptylguanidine;hydrochloride is CCCCCCC/N=C(\N)N/C(N)=N/CCCCCC/N=C(\N)N/C(N)=N/CCCCCCC.Cl.
What is the InChIKey of 1-[N'-[6-[[amino-[(N'-heptylcarbamimidoyl)amino]methylidene]amino]hexyl]carbamimidoyl]-2-heptylguanidine;hydrochloride?
The InChIKey is TUSVBFZOTFXSNM-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H52N10.ClH/c1-3-5-7-9-13-17-29-21(25)33-23(27)31-19-15-11-12-16-20-32-24(28)34-22(26)30-18-14-10-8-6-4-2;/h3-20H2,1-2H3,(H5,25,27,29,31,33)(H5,26,28,30,32,34);1H.
What are the key properties of 1-[N'-[6-[[amino-[(N'-heptylcarbamimidoyl)amino]methylidene]amino]hexyl]carbamimidoyl]-2-heptylguanidine;hydrochloride?
1-[N'-[6-[[amino-[(N'-heptylcarbamimidoyl)amino]methylidene]amino]hexyl]carbamimidoyl]-2-heptylguanidine;hydrochloride has a molecular weight of 517.21 g/mol, XLogP of 3.35, 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'-heptylcarbamimidoyl)amino]methylidene]amino]hexyl]carbamimidoyl]-2-heptylguanidine;hydrochloride is sourced from PubChem (CID 90672031), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).