1-[N'-[4-[[amino-[(N'-nonylcarbamimidoyl)amino]methylidene]amino]butyl]carbamimidoyl]-2-nonylguanidine

C26H56N10 — CID 90672025

IUPAC1-[N'-[4-[[amino-[(N'-nonylcarbamimidoyl)amino]methylidene]amino]butyl]carbamimidoyl]-2-nonylguanidine
SMILESCCCCCCCCC/N=C(\N)N/C(N)=N/CCCC/N=C(\N)N/C(N)=N/CCCCCCCCC
InChIInChI=1S/C26H56N10/c1-3-5-7-9-11-13-15-19-31-23(27)35-25(29)33-21-17-18-22-34-26(30)36-24(28)32-20-16-14-12-10-8-6-4-2/h3-22H2,1-2H3,(H5,27,29,31,33,35)(H5,28,30,32,34,36)
InChIKeyBSJDCIJUOOMFHM-UHFFFAOYSA-N
MW508.80 g/mol
LogP3.71
Rot. Bonds21

About 1-[N'-[4-[[amino-[(N'-nonylcarbamimidoyl)amino]methylidene]amino]butyl]carbamimidoyl]-2-nonylguanidine

1-[N'-[4-[[amino-[(N'-nonylcarbamimidoyl)amino]methylidene]amino]butyl]carbamimidoyl]-2-nonylguanidine (PubChem CID 90672025) has the molecular formula C26H56N10 and a molecular weight of 508.80 g/mol. Its IUPAC name is 1-[N'-[4-[[amino-[(N'-nonylcarbamimidoyl)amino]methylidene]amino]butyl]carbamimidoyl]-2-nonylguanidine.

Molecular Properties

Compound Name1-[N'-[4-[[amino-[(N'-nonylcarbamimidoyl)amino]methylidene]amino]butyl]carbamimidoyl]-2-nonylguanidine
PubChem CID90672025
Molecular FormulaC26H56N10
Molecular Weight508.80 g/mol
Exact Mass508.47
IUPAC Name1-[N'-[4-[[amino-[(N'-nonylcarbamimidoyl)amino]methylidene]amino]butyl]carbamimidoyl]-2-nonylguanidine
SMILESCCCCCCCCC/N=C(\N)N/C(N)=N/CCCC/N=C(\N)N/C(N)=N/CCCCCCCCC
InChIInChI=1S/C26H56N10/c1-3-5-7-9-11-13-15-19-31-23(27)35-25(29)33-21-17-18-22-34-26(30)36-24(28)32-20-16-14-12-10-8-6-4-2/h3-22H2,1-2H3,(H5,27,29,31,33,35)(H5,28,30,32,34,36)
InChIKeyBSJDCIJUOOMFHM-UHFFFAOYSA-N
XLogP3.71
TPSA177.58 Ų
H-Bond Donors6
H-Bond Acceptors4
Rotatable Bonds21
Heavy Atoms36
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500508.80
LogP ≤ 53.71
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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Related Compounds

1-[N'-[8-[[amino-[(N'-hexylcarbamimidoyl)amino]methylidene]amino]octyl]carbamimidoyl]-2-hexylguanidine
CID 90672033
(N'-hexylcarbamimidoyl)urea
CID 87601330
1-carbamimidoyl-2-hexylguanidine
CID 176518657
1-ethyl-2-nonylguanidine
CID 111034740
1-(N'-hexylcarbamimidoyl)-2-(2,4,4-trimethylpentan-2-yl)guanidine
CID 134103287
2-nonyl-1-propan-2-ylguanidine
CID 111034727
1-[amino-[2-[amino-[(N'-heptylcarbamimidoyl)amino]methylidene]hydrazinyl]methylidene]-2-methylguanidine
CID 176535600
(N'-butylcarbamimidoyl)urea
CID 10975769
1-dodecyl-3-[(N'-dodecylcarbamimidoyl)carbamothioyl]thiourea
CID 2825027
1-[N'-[6-[[amino-[[N'-(2-ethylhexyl)carbamimidoyl]amino]methylidene]amino]hexyl]carbamimidoyl]-2-(2-ethylhexyl)guanidine;hydrochloride
CID 18968508
heptan-1-amine;1-(N'-methylcarbamimidoyl)-2-(7-methyloctyl)guanidine
CID 155716609
N'-hexylpropanimidamide
CID 62048653

Frequently Asked Questions

What is the IUPAC name of 1-[N'-[4-[[amino-[(N'-nonylcarbamimidoyl)amino]methylidene]amino]butyl]carbamimidoyl]-2-nonylguanidine?
The IUPAC name of 1-[N'-[4-[[amino-[(N'-nonylcarbamimidoyl)amino]methylidene]amino]butyl]carbamimidoyl]-2-nonylguanidine (CID 90672025) is 1-[N'-[4-[[amino-[(N'-nonylcarbamimidoyl)amino]methylidene]amino]butyl]carbamimidoyl]-2-nonylguanidine.
What is the SMILES notation for 1-[N'-[4-[[amino-[(N'-nonylcarbamimidoyl)amino]methylidene]amino]butyl]carbamimidoyl]-2-nonylguanidine?
The canonical SMILES for 1-[N'-[4-[[amino-[(N'-nonylcarbamimidoyl)amino]methylidene]amino]butyl]carbamimidoyl]-2-nonylguanidine is CCCCCCCCC/N=C(\N)N/C(N)=N/CCCC/N=C(\N)N/C(N)=N/CCCCCCCCC.
What is the InChIKey of 1-[N'-[4-[[amino-[(N'-nonylcarbamimidoyl)amino]methylidene]amino]butyl]carbamimidoyl]-2-nonylguanidine?
The InChIKey is BSJDCIJUOOMFHM-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H56N10/c1-3-5-7-9-11-13-15-19-31-23(27)35-25(29)33-21-17-18-22-34-26(30)36-24(28)32-20-16-14-12-10-8-6-4-2/h3-22H2,1-2H3,(H5,27,29,31,33,35)(H5,28,30,32,34,36).
What are the key properties of 1-[N'-[4-[[amino-[(N'-nonylcarbamimidoyl)amino]methylidene]amino]butyl]carbamimidoyl]-2-nonylguanidine?
1-[N'-[4-[[amino-[(N'-nonylcarbamimidoyl)amino]methylidene]amino]butyl]carbamimidoyl]-2-nonylguanidine has a molecular weight of 508.80 g/mol, XLogP of 3.71, 21 rotatable bonds, 6 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[N'-[4-[[amino-[(N'-nonylcarbamimidoyl)amino]methylidene]amino]butyl]carbamimidoyl]-2-nonylguanidine is sourced from PubChem (CID 90672025), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).