2-amino-3-cyclohexylpropanoic acid;cobalt(2+);2-N-(3,6-dihydro-2H-pyridin-1-id-2-ylmethyl)-1-N-(piperidin-1-id-2-ylmethyl)cyclohexane-1,2-diamine

C27H49CoN5O2 — CID 6395117

IUPAC2-amino-3-cyclohexylpropanoic acid;cobalt(2+);2-N-(3,6-dihydro-2H-pyridin-1-id-2-ylmethyl)-1-N-(piperidin-1-id-2-ylmethyl)cyclohexane-1,2-diamine
SMILESC1=CCC(CNC2CCCCC2NCC2CCCC[N-]2)[N-]C1.NC(CC1CCCCC1)C(=O)O.[Co+2]
InChIInChI=1S/C18H32N4.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;/h3,5,15-18,21-22H,1-2,4,6-14H2;7-8H,1-6,10H2,(H,11,12);/q-2;;+2
InChIKeyKECSNQFVNUPAPH-UHFFFAOYSA-N
MW534.66 g/mol
LogP4.47
Rot. Bonds9

About 2-amino-3-cyclohexylpropanoic acid;cobalt(2+);2-N-(3,6-dihydro-2H-pyridin-1-id-2-ylmethyl)-1-N-(piperidin-1-id-2-ylmethyl)cyclohexane-1,2-diamine

2-amino-3-cyclohexylpropanoic acid;cobalt(2+);2-N-(3,6-dihydro-2H-pyridin-1-id-2-ylmethyl)-1-N-(piperidin-1-id-2-ylmethyl)cyclohexane-1,2-diamine (PubChem CID 6395117) has the molecular formula C27H49CoN5O2 and a molecular weight of 534.66 g/mol. Its IUPAC name is 2-amino-3-cyclohexylpropanoic acid;cobalt(2+);2-N-(3,6-dihydro-2H-pyridin-1-id-2-ylmethyl)-1-N-(piperidin-1-id-2-ylmethyl)cyclohexane-1,2-diamine.

Molecular Properties

Compound Name2-amino-3-cyclohexylpropanoic acid;cobalt(2+);2-N-(3,6-dihydro-2H-pyridin-1-id-2-ylmethyl)-1-N-(piperidin-1-id-2-ylmethyl)cyclohexane-1,2-diamine
PubChem CID6395117
Molecular FormulaC27H49CoN5O2
Molecular Weight534.66 g/mol
Exact Mass534.32
IUPAC Name2-amino-3-cyclohexylpropanoic acid;cobalt(2+);2-N-(3,6-dihydro-2H-pyridin-1-id-2-ylmethyl)-1-N-(piperidin-1-id-2-ylmethyl)cyclohexane-1,2-diamine
SMILESC1=CCC(CNC2CCCCC2NCC2CCCC[N-]2)[N-]C1.NC(CC1CCCCC1)C(=O)O.[Co+2]
InChIInChI=1S/C18H32N4.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;/h3,5,15-18,21-22H,1-2,4,6-14H2;7-8H,1-6,10H2,(H,11,12);/q-2;;+2
InChIKeyKECSNQFVNUPAPH-UHFFFAOYSA-N
XLogP4.47
TPSA115.58 Ų
H-Bond Donors4
H-Bond Acceptors4
Rotatable Bonds9
Heavy Atoms35
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500534.66
LogP ≤ 54.47
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 2-amino-3-cyclohexylpropanoic acid;cobalt(2+);2-N-(3,6-dihydro-2H-pyridin-1-id-2-ylmethyl)-1-N-(piperidin-1-id-2-ylmethyl)cyclohexane-1,2-diamine?
The IUPAC name of 2-amino-3-cyclohexylpropanoic acid;cobalt(2+);2-N-(3,6-dihydro-2H-pyridin-1-id-2-ylmethyl)-1-N-(piperidin-1-id-2-ylmethyl)cyclohexane-1,2-diamine (CID 6395117) is 2-amino-3-cyclohexylpropanoic acid;cobalt(2+);2-N-(3,6-dihydro-2H-pyridin-1-id-2-ylmethyl)-1-N-(piperidin-1-id-2-ylmethyl)cyclohexane-1,2-diamine.
What is the SMILES notation for 2-amino-3-cyclohexylpropanoic acid;cobalt(2+);2-N-(3,6-dihydro-2H-pyridin-1-id-2-ylmethyl)-1-N-(piperidin-1-id-2-ylmethyl)cyclohexane-1,2-diamine?
The canonical SMILES for 2-amino-3-cyclohexylpropanoic acid;cobalt(2+);2-N-(3,6-dihydro-2H-pyridin-1-id-2-ylmethyl)-1-N-(piperidin-1-id-2-ylmethyl)cyclohexane-1,2-diamine is C1=CCC(CNC2CCCCC2NCC2CCCC[N-]2)[N-]C1.NC(CC1CCCCC1)C(=O)O.[Co+2].
What is the InChIKey of 2-amino-3-cyclohexylpropanoic acid;cobalt(2+);2-N-(3,6-dihydro-2H-pyridin-1-id-2-ylmethyl)-1-N-(piperidin-1-id-2-ylmethyl)cyclohexane-1,2-diamine?
The InChIKey is KECSNQFVNUPAPH-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H32N4.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;/h3,5,15-18,21-22H,1-2,4,6-14H2;7-8H,1-6,10H2,(H,11,12);/q-2;;+2.
What are the key properties of 2-amino-3-cyclohexylpropanoic acid;cobalt(2+);2-N-(3,6-dihydro-2H-pyridin-1-id-2-ylmethyl)-1-N-(piperidin-1-id-2-ylmethyl)cyclohexane-1,2-diamine?
2-amino-3-cyclohexylpropanoic acid;cobalt(2+);2-N-(3,6-dihydro-2H-pyridin-1-id-2-ylmethyl)-1-N-(piperidin-1-id-2-ylmethyl)cyclohexane-1,2-diamine has a molecular weight of 534.66 g/mol, XLogP of 4.47, 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+);2-N-(3,6-dihydro-2H-pyridin-1-id-2-ylmethyl)-1-N-(piperidin-1-id-2-ylmethyl)cyclohexane-1,2-diamine is sourced from PubChem (CID 6395117), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).