2-amino-3-cyclohexylpropanoic acid;cobalt(2+);1-N-(piperidin-1-id-2-ylmethyl)-2-N-(2H-pyridin-1-id-2-ylmethyl)cyclohexane-1,2-diamine

C27H47CoN5O2 — CID 6395123

IUPAC2-amino-3-cyclohexylpropanoic acid;cobalt(2+);1-N-(piperidin-1-id-2-ylmethyl)-2-N-(2H-pyridin-1-id-2-ylmethyl)cyclohexane-1,2-diamine
SMILESC1=C[N-]C(CNC2CCCCC2NCC2CCCC[N-]2)C=C1.NC(CC1CCCCC1)C(=O)O.[Co+2]
InChIInChI=1S/C18H30N4.C9H17NO2.Co/c1-2-10-18(22-14-16-8-4-6-12-20-16)17(9-1)21-13-15-7-3-5-11-19-15;10-8(9(11)12)6-7-4-2-1-3-5-7;/h3,5,7,11,15-18,21-22H,1-2,4,6,8-10,12-14H2;7-8H,1-6,10H2,(H,11,12);/q-2;;+2
InChIKeyQXXHQQIBQJVCDY-UHFFFAOYSA-N
MW532.64 g/mol
LogP4.59
Rot. Bonds9

About 2-amino-3-cyclohexylpropanoic acid;cobalt(2+);1-N-(piperidin-1-id-2-ylmethyl)-2-N-(2H-pyridin-1-id-2-ylmethyl)cyclohexane-1,2-diamine

2-amino-3-cyclohexylpropanoic acid;cobalt(2+);1-N-(piperidin-1-id-2-ylmethyl)-2-N-(2H-pyridin-1-id-2-ylmethyl)cyclohexane-1,2-diamine (PubChem CID 6395123) has the molecular formula C27H47CoN5O2 and a molecular weight of 532.64 g/mol. Its IUPAC name is 2-amino-3-cyclohexylpropanoic acid;cobalt(2+);1-N-(piperidin-1-id-2-ylmethyl)-2-N-(2H-pyridin-1-id-2-ylmethyl)cyclohexane-1,2-diamine.

Molecular Properties

Compound Name2-amino-3-cyclohexylpropanoic acid;cobalt(2+);1-N-(piperidin-1-id-2-ylmethyl)-2-N-(2H-pyridin-1-id-2-ylmethyl)cyclohexane-1,2-diamine
PubChem CID6395123
Molecular FormulaC27H47CoN5O2
Molecular Weight532.64 g/mol
Exact Mass532.31
IUPAC Name2-amino-3-cyclohexylpropanoic acid;cobalt(2+);1-N-(piperidin-1-id-2-ylmethyl)-2-N-(2H-pyridin-1-id-2-ylmethyl)cyclohexane-1,2-diamine
SMILESC1=C[N-]C(CNC2CCCCC2NCC2CCCC[N-]2)C=C1.NC(CC1CCCCC1)C(=O)O.[Co+2]
InChIInChI=1S/C18H30N4.C9H17NO2.Co/c1-2-10-18(22-14-16-8-4-6-12-20-16)17(9-1)21-13-15-7-3-5-11-19-15;10-8(9(11)12)6-7-4-2-1-3-5-7;/h3,5,7,11,15-18,21-22H,1-2,4,6,8-10,12-14H2;7-8H,1-6,10H2,(H,11,12);/q-2;;+2
InChIKeyQXXHQQIBQJVCDY-UHFFFAOYSA-N
XLogP4.59
TPSA115.58 Ų
H-Bond Donors4
H-Bond Acceptors4
Rotatable Bonds9
Heavy Atoms35
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500532.64
LogP ≤ 54.59
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 2-amino-3-cyclohexylpropanoic acid;cobalt(2+);1-N-(piperidin-1-id-2-ylmethyl)-2-N-(2H-pyridin-1-id-2-ylmethyl)cyclohexane-1,2-diamine?
The IUPAC name of 2-amino-3-cyclohexylpropanoic acid;cobalt(2+);1-N-(piperidin-1-id-2-ylmethyl)-2-N-(2H-pyridin-1-id-2-ylmethyl)cyclohexane-1,2-diamine (CID 6395123) is 2-amino-3-cyclohexylpropanoic acid;cobalt(2+);1-N-(piperidin-1-id-2-ylmethyl)-2-N-(2H-pyridin-1-id-2-ylmethyl)cyclohexane-1,2-diamine.
What is the SMILES notation for 2-amino-3-cyclohexylpropanoic acid;cobalt(2+);1-N-(piperidin-1-id-2-ylmethyl)-2-N-(2H-pyridin-1-id-2-ylmethyl)cyclohexane-1,2-diamine?
The canonical SMILES for 2-amino-3-cyclohexylpropanoic acid;cobalt(2+);1-N-(piperidin-1-id-2-ylmethyl)-2-N-(2H-pyridin-1-id-2-ylmethyl)cyclohexane-1,2-diamine is C1=C[N-]C(CNC2CCCCC2NCC2CCCC[N-]2)C=C1.NC(CC1CCCCC1)C(=O)O.[Co+2].
What is the InChIKey of 2-amino-3-cyclohexylpropanoic acid;cobalt(2+);1-N-(piperidin-1-id-2-ylmethyl)-2-N-(2H-pyridin-1-id-2-ylmethyl)cyclohexane-1,2-diamine?
The InChIKey is QXXHQQIBQJVCDY-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H30N4.C9H17NO2.Co/c1-2-10-18(22-14-16-8-4-6-12-20-16)17(9-1)21-13-15-7-3-5-11-19-15;10-8(9(11)12)6-7-4-2-1-3-5-7;/h3,5,7,11,15-18,21-22H,1-2,4,6,8-10,12-14H2;7-8H,1-6,10H2,(H,11,12);/q-2;;+2.
What are the key properties of 2-amino-3-cyclohexylpropanoic acid;cobalt(2+);1-N-(piperidin-1-id-2-ylmethyl)-2-N-(2H-pyridin-1-id-2-ylmethyl)cyclohexane-1,2-diamine?
2-amino-3-cyclohexylpropanoic acid;cobalt(2+);1-N-(piperidin-1-id-2-ylmethyl)-2-N-(2H-pyridin-1-id-2-ylmethyl)cyclohexane-1,2-diamine has a molecular weight of 532.64 g/mol, XLogP of 4.59, 9 rotatable bonds, 4 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-amino-3-cyclohexylpropanoic acid;cobalt(2+);1-N-(piperidin-1-id-2-ylmethyl)-2-N-(2H-pyridin-1-id-2-ylmethyl)cyclohexane-1,2-diamine is sourced from PubChem (CID 6395123), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).