[amino-(heptan-2-ylamino)methylidene]-[2-(cyclohexen-1-yl)ethyl]azanium chloride

C16H32ClN3 — CID 11033974

IUPAC[amino-(heptan-2-ylamino)methylidene]-[2-(cyclohexen-1-yl)ethyl]azanium chloride
SMILESCCCCCC(C)N/C(N)=[NH+]/CCC1=CCCCC1.[Cl-]
InChIInChI=1S/C16H31N3.ClH/c1-3-4-6-9-14(2)19-16(17)18-13-12-15-10-7-5-8-11-15;/h10,14H,3-9,11-13H2,1-2H3,(H3,17,18,19);1H
InChIKeyRXAJURKQXIIPKE-UHFFFAOYSA-N
MW301.91 g/mol
LogP-1.17
Rot. Bonds8

About [amino-(heptan-2-ylamino)methylidene]-[2-(cyclohexen-1-yl)ethyl]azanium chloride

[amino-(heptan-2-ylamino)methylidene]-[2-(cyclohexen-1-yl)ethyl]azanium chloride (PubChem CID 11033974) has the molecular formula C16H32ClN3 and a molecular weight of 301.91 g/mol. Its IUPAC name is [amino-(heptan-2-ylamino)methylidene]-[2-(cyclohexen-1-yl)ethyl]azanium chloride.

Molecular Properties

Compound Name[amino-(heptan-2-ylamino)methylidene]-[2-(cyclohexen-1-yl)ethyl]azanium chloride
PubChem CID11033974
Molecular FormulaC16H32ClN3
Molecular Weight301.91 g/mol
Exact Mass301.23
IUPAC Name[amino-(heptan-2-ylamino)methylidene]-[2-(cyclohexen-1-yl)ethyl]azanium chloride
SMILESCCCCCC(C)N/C(N)=[NH+]/CCC1=CCCCC1.[Cl-]
InChIInChI=1S/C16H31N3.ClH/c1-3-4-6-9-14(2)19-16(17)18-13-12-15-10-7-5-8-11-15;/h10,14H,3-9,11-13H2,1-2H3,(H3,17,18,19);1H
InChIKeyRXAJURKQXIIPKE-UHFFFAOYSA-N
XLogP-1.17
TPSA52.02 Ų
H-Bond Donors3
H-Bond Acceptors
Rotatable Bonds8
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500301.91
LogP ≤ 5-1.17
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 100

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'}, {'alert_name': 'isolated_alkene', 'substructure': 'N/A'}

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Related Compounds

1-[4-(diaminomethylideneamino)butyl]-2-[(Z)-octadec-9-enyl]guanidine
CID 172446834
1-(4-aminobutyl)-2-[(Z)-octadec-9-enyl]guanidine
CID 172448694
2-(8-aminooctyl)-1-[(Z)-octadec-9-enyl]guanidine
CID 172459535
2-decyl-1-[(Z)-octadec-9-enyl]guanidine
CID 172460300
1-(4-aminobutyl)-2-[(9Z,12Z)-octadeca-9,12-dienyl]guanidine
CID 172462374
1-(4-aminobutyl)-2-[(9Z,12Z,15Z)-octadeca-9,12,15-trienyl]guanidine
CID 172465396
2-(8-aminooctyl)-1-[(9Z,12Z)-octadeca-9,12-dienyl]guanidine
CID 172469274
1-[8-(diaminomethylideneamino)octyl]-2-[(9Z,12Z)-octadeca-9,12-dienyl]guanidine
CID 172471824
1-[2-(Cyclohexen-1-yl)ethyl]-3-ethyl-2-methylguanidine
CID 95908016
3-[2-(Cyclohexen-1-yl)ethyl]-1,1,2-trimethylguanidine
CID 100611868
3-(4-Methylpent-3-en-1-yl)-1-[9-([7-[(4-methylpent-3-en-1-yl)-carbamimidamido]heptyl]amino)nonyl]guanidine
CID 129661500
1-[9-(7-Guanidinoheptylamino)nonyl]-3-(4-methylpent-3-enyl)guanidine
CID 49771416

Frequently Asked Questions

What is the IUPAC name of [amino-(heptan-2-ylamino)methylidene]-[2-(cyclohexen-1-yl)ethyl]azanium chloride?
The IUPAC name of [amino-(heptan-2-ylamino)methylidene]-[2-(cyclohexen-1-yl)ethyl]azanium chloride (CID 11033974) is [amino-(heptan-2-ylamino)methylidene]-[2-(cyclohexen-1-yl)ethyl]azanium chloride.
What is the SMILES notation for [amino-(heptan-2-ylamino)methylidene]-[2-(cyclohexen-1-yl)ethyl]azanium chloride?
The canonical SMILES for [amino-(heptan-2-ylamino)methylidene]-[2-(cyclohexen-1-yl)ethyl]azanium chloride is CCCCCC(C)N/C(N)=[NH+]/CCC1=CCCCC1.[Cl-].
What is the InChIKey of [amino-(heptan-2-ylamino)methylidene]-[2-(cyclohexen-1-yl)ethyl]azanium chloride?
The InChIKey is RXAJURKQXIIPKE-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H31N3.ClH/c1-3-4-6-9-14(2)19-16(17)18-13-12-15-10-7-5-8-11-15;/h10,14H,3-9,11-13H2,1-2H3,(H3,17,18,19);1H.
What are the key properties of [amino-(heptan-2-ylamino)methylidene]-[2-(cyclohexen-1-yl)ethyl]azanium chloride?
[amino-(heptan-2-ylamino)methylidene]-[2-(cyclohexen-1-yl)ethyl]azanium chloride has a molecular weight of 301.91 g/mol, XLogP of -1.17, 8 rotatable bonds, 3 hydrogen bond donors, and 0 hydrogen bond acceptors.
Where does this data come from?
All data for [amino-(heptan-2-ylamino)methylidene]-[2-(cyclohexen-1-yl)ethyl]azanium chloride is sourced from PubChem (CID 11033974), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).