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

C22H49ClN10 — CID 90672034

IUPAC1-[N'-[6-[[amino-[(N'-hexylcarbamimidoyl)amino]methylidene]amino]hexyl]carbamimidoyl]-2-hexylguanidine;hydrochloride
SMILESCCCCCC/N=C(\N)N/C(N)=N/CCCCCC/N=C(\N)N/C(N)=N/CCCCCC.Cl
InChIInChI=1S/C22H48N10.ClH/c1-3-5-7-11-15-27-19(23)31-21(25)29-17-13-9-10-14-18-30-22(26)32-20(24)28-16-12-8-6-4-2;/h3-18H2,1-2H3,(H5,23,25,27,29,31)(H5,24,26,28,30,32);1H
InChIKeyWWYBANJFWORVHT-UHFFFAOYSA-N
MW489.16 g/mol
LogP2.57
Rot. Bonds17

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

1-[N'-[6-[[amino-[(N'-hexylcarbamimidoyl)amino]methylidene]amino]hexyl]carbamimidoyl]-2-hexylguanidine;hydrochloride (PubChem CID 90672034) has the molecular formula C22H49ClN10 and a molecular weight of 489.16 g/mol. Its IUPAC name is 1-[N'-[6-[[amino-[(N'-hexylcarbamimidoyl)amino]methylidene]amino]hexyl]carbamimidoyl]-2-hexylguanidine;hydrochloride.

Molecular Properties

Compound Name1-[N'-[6-[[amino-[(N'-hexylcarbamimidoyl)amino]methylidene]amino]hexyl]carbamimidoyl]-2-hexylguanidine;hydrochloride
PubChem CID90672034
Molecular FormulaC22H49ClN10
Molecular Weight489.16 g/mol
Exact Mass488.38
IUPAC Name1-[N'-[6-[[amino-[(N'-hexylcarbamimidoyl)amino]methylidene]amino]hexyl]carbamimidoyl]-2-hexylguanidine;hydrochloride
SMILESCCCCCC/N=C(\N)N/C(N)=N/CCCCCC/N=C(\N)N/C(N)=N/CCCCCC.Cl
InChIInChI=1S/C22H48N10.ClH/c1-3-5-7-11-15-27-19(23)31-21(25)29-17-13-9-10-14-18-30-22(26)32-20(24)28-16-12-8-6-4-2;/h3-18H2,1-2H3,(H5,23,25,27,29,31)(H5,24,26,28,30,32);1H
InChIKeyWWYBANJFWORVHT-UHFFFAOYSA-N
XLogP2.57
TPSA177.58 Ų
H-Bond Donors6
H-Bond Acceptors4
Rotatable Bonds17
Heavy Atoms33
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500489.16
LogP ≤ 52.57
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'-hexylcarbamimidoyl)amino]methylidene]amino]hexyl]carbamimidoyl]-2-hexylguanidine;hydrochloride?
The IUPAC name of 1-[N'-[6-[[amino-[(N'-hexylcarbamimidoyl)amino]methylidene]amino]hexyl]carbamimidoyl]-2-hexylguanidine;hydrochloride (CID 90672034) is 1-[N'-[6-[[amino-[(N'-hexylcarbamimidoyl)amino]methylidene]amino]hexyl]carbamimidoyl]-2-hexylguanidine;hydrochloride.
What is the SMILES notation for 1-[N'-[6-[[amino-[(N'-hexylcarbamimidoyl)amino]methylidene]amino]hexyl]carbamimidoyl]-2-hexylguanidine;hydrochloride?
The canonical SMILES for 1-[N'-[6-[[amino-[(N'-hexylcarbamimidoyl)amino]methylidene]amino]hexyl]carbamimidoyl]-2-hexylguanidine;hydrochloride is CCCCCC/N=C(\N)N/C(N)=N/CCCCCC/N=C(\N)N/C(N)=N/CCCCCC.Cl.
What is the InChIKey of 1-[N'-[6-[[amino-[(N'-hexylcarbamimidoyl)amino]methylidene]amino]hexyl]carbamimidoyl]-2-hexylguanidine;hydrochloride?
The InChIKey is WWYBANJFWORVHT-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H48N10.ClH/c1-3-5-7-11-15-27-19(23)31-21(25)29-17-13-9-10-14-18-30-22(26)32-20(24)28-16-12-8-6-4-2;/h3-18H2,1-2H3,(H5,23,25,27,29,31)(H5,24,26,28,30,32);1H.
What are the key properties of 1-[N'-[6-[[amino-[(N'-hexylcarbamimidoyl)amino]methylidene]amino]hexyl]carbamimidoyl]-2-hexylguanidine;hydrochloride?
1-[N'-[6-[[amino-[(N'-hexylcarbamimidoyl)amino]methylidene]amino]hexyl]carbamimidoyl]-2-hexylguanidine;hydrochloride has a molecular weight of 489.16 g/mol, XLogP of 2.57, 17 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'-hexylcarbamimidoyl)amino]methylidene]amino]hexyl]carbamimidoyl]-2-hexylguanidine;hydrochloride is sourced from PubChem (CID 90672034), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).