(4aR,8aR)-N-(diaminomethylidene)-3,4,4a,5,6,7,8,8a-octahydro-2H-quinoline-1-carboximidamide

C11H21N5 — CID 102726803

IUPAC(4aR,8aR)-N-(diaminomethylidene)-3,4,4a,5,6,7,8,8a-octahydro-2H-quinoline-1-carboximidamide
SMILES[H]/N=C(\N=C(N)N)N1CCC[C@H]2CCCC[C@H]21
InChIInChI=1S/C11H21N5/c12-10(13)15-11(14)16-7-3-5-8-4-1-2-6-9(8)16/h8-9H,1-7H2,(H5,12,13,14,15)/t8-,9-/m1/s1
InChIKeyAALNSCMNOYXMPB-RKDXNWHRSA-N
MW223.32 g/mol
LogP0.85
Rot. Bonds

About (4aR,8aR)-N-(diaminomethylidene)-3,4,4a,5,6,7,8,8a-octahydro-2H-quinoline-1-carboximidamide

(4aR,8aR)-N-(diaminomethylidene)-3,4,4a,5,6,7,8,8a-octahydro-2H-quinoline-1-carboximidamide (PubChem CID 102726803) has the molecular formula C11H21N5 and a molecular weight of 223.32 g/mol. Its IUPAC name is (4aR,8aR)-N-(diaminomethylidene)-3,4,4a,5,6,7,8,8a-octahydro-2H-quinoline-1-carboximidamide.

Molecular Properties

Compound Name(4aR,8aR)-N-(diaminomethylidene)-3,4,4a,5,6,7,8,8a-octahydro-2H-quinoline-1-carboximidamide
PubChem CID102726803
Molecular FormulaC11H21N5
Molecular Weight223.32 g/mol
Exact Mass223.18
IUPAC Name(4aR,8aR)-N-(diaminomethylidene)-3,4,4a,5,6,7,8,8a-octahydro-2H-quinoline-1-carboximidamide
SMILES[H]/N=C(\N=C(N)N)N1CCC[C@H]2CCCC[C@H]21
InChIInChI=1S/C11H21N5/c12-10(13)15-11(14)16-7-3-5-8-4-1-2-6-9(8)16/h8-9H,1-7H2,(H5,12,13,14,15)/t8-,9-/m1/s1
InChIKeyAALNSCMNOYXMPB-RKDXNWHRSA-N
XLogP0.85
TPSA91.49 Ų
H-Bond Donors3
H-Bond Acceptors1
Rotatable Bonds
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500223.32
LogP ≤ 50.85
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 101

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'imine_2', 'substructure': 'N/A'}

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Related Compounds

3,4,4a,5,6,7,8,8a-octahydro-1H-isoquinoline-2-carboximidamide
CID 16260193
2-[(2-Cyclohexylpiperidin-1-yl)methyl]guanidine
CID 70498607
2-cyclohexyl-N'-ethylpiperidine-1-carboximidamide
CID 175274087
3,4,4a,5,6,7,8,8a-octahydro-2H-quinoline-1-carboximidamide
CID 43423021
N'-cyclohexyl-3,4,4a,5,6,7,8,8a-octahydro-1H-isoquinoline-2-carboximidamide
CID 55064197
N'-tert-butyl-3,4,4a,5,6,7,8,8a-octahydro-2H-quinoline-1-carboximidamide
CID 55064336
N'-methyl-3,4,4a,5,6,7,8,8a-octahydro-1H-isoquinoline-2-carboximidamide
CID 62361182
N'-methyl-3,4,4a,5,6,7,8,8a-octahydro-2H-quinoline-1-carboximidamide
CID 62361183
N'-ethyl-3,4,4a,5,6,7,8,8a-octahydro-1H-isoquinoline-2-carboximidamide
CID 62361891
N'-propyl-3,4,4a,5,6,7,8,8a-octahydro-1H-isoquinoline-2-carboximidamide
CID 62362109
N'-propan-2-yl-3,4,4a,5,6,7,8,8a-octahydro-1H-isoquinoline-2-carboximidamide
CID 62362110
N'-cyclopropyl-3,4,4a,5,6,7,8,8a-octahydro-1H-isoquinoline-2-carboximidamide
CID 62362111

Frequently Asked Questions

What is the IUPAC name of (4aR,8aR)-N-(diaminomethylidene)-3,4,4a,5,6,7,8,8a-octahydro-2H-quinoline-1-carboximidamide?
The IUPAC name of (4aR,8aR)-N-(diaminomethylidene)-3,4,4a,5,6,7,8,8a-octahydro-2H-quinoline-1-carboximidamide (CID 102726803) is (4aR,8aR)-N-(diaminomethylidene)-3,4,4a,5,6,7,8,8a-octahydro-2H-quinoline-1-carboximidamide.
What is the SMILES notation for (4aR,8aR)-N-(diaminomethylidene)-3,4,4a,5,6,7,8,8a-octahydro-2H-quinoline-1-carboximidamide?
The canonical SMILES for (4aR,8aR)-N-(diaminomethylidene)-3,4,4a,5,6,7,8,8a-octahydro-2H-quinoline-1-carboximidamide is [H]/N=C(\N=C(N)N)N1CCC[C@H]2CCCC[C@H]21.
What is the InChIKey of (4aR,8aR)-N-(diaminomethylidene)-3,4,4a,5,6,7,8,8a-octahydro-2H-quinoline-1-carboximidamide?
The InChIKey is AALNSCMNOYXMPB-RKDXNWHRSA-N. The full InChI is InChI=1S/C11H21N5/c12-10(13)15-11(14)16-7-3-5-8-4-1-2-6-9(8)16/h8-9H,1-7H2,(H5,12,13,14,15)/t8-,9-/m1/s1.
What are the key properties of (4aR,8aR)-N-(diaminomethylidene)-3,4,4a,5,6,7,8,8a-octahydro-2H-quinoline-1-carboximidamide?
(4aR,8aR)-N-(diaminomethylidene)-3,4,4a,5,6,7,8,8a-octahydro-2H-quinoline-1-carboximidamide has a molecular weight of 223.32 g/mol, XLogP of 0.85, 0 rotatable bonds, 3 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for (4aR,8aR)-N-(diaminomethylidene)-3,4,4a,5,6,7,8,8a-octahydro-2H-quinoline-1-carboximidamide is sourced from PubChem (CID 102726803), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).