N-[(1R)-1-cyclohexylethyl]-2-[4-[1-[2-[[(1S)-1-cyclohexylethyl]amino]-2-oxoethyl]pyridin-1-ium-4-yl]pyridin-1-ium-1-yl]acetamide

C30H44N4O2+2 — CID 100931357

IUPACN-[(1R)-1-cyclohexylethyl]-2-[4-[1-[2-[[(1S)-1-cyclohexylethyl]amino]-2-oxoethyl]pyridin-1-ium-4-yl]pyridin-1-ium-1-yl]acetamide
SMILESC[C@H](NC(=O)C[n+]1ccc(-c2cc[n+](CC(=O)N[C@H](C)C3CCCCC3)cc2)cc1)C1CCCCC1
InChIInChI=1S/C30H42N4O2/c1-23(25-9-5-3-6-10-25)31-29(35)21-33-17-13-27(14-18-33)28-15-19-34(20-16-28)22-30(36)32-24(2)26-11-7-4-8-12-26/h13-20,23-26H,3-12,21-22H2,1-2H3/p+2/t23-,24+
InChIKeySKZQVRGATMGIAH-PSWAGMNNSA-P
MW492.71 g/mol
LogP4.10
Rot. Bonds9

About N-[(1R)-1-cyclohexylethyl]-2-[4-[1-[2-[[(1S)-1-cyclohexylethyl]amino]-2-oxoethyl]pyridin-1-ium-4-yl]pyridin-1-ium-1-yl]acetamide

N-[(1R)-1-cyclohexylethyl]-2-[4-[1-[2-[[(1S)-1-cyclohexylethyl]amino]-2-oxoethyl]pyridin-1-ium-4-yl]pyridin-1-ium-1-yl]acetamide (PubChem CID 100931357) has the molecular formula C30H44N4O2+2 and a molecular weight of 492.71 g/mol. Its IUPAC name is N-[(1R)-1-cyclohexylethyl]-2-[4-[1-[2-[[(1S)-1-cyclohexylethyl]amino]-2-oxoethyl]pyridin-1-ium-4-yl]pyridin-1-ium-1-yl]acetamide.

Molecular Properties

Compound NameN-[(1R)-1-cyclohexylethyl]-2-[4-[1-[2-[[(1S)-1-cyclohexylethyl]amino]-2-oxoethyl]pyridin-1-ium-4-yl]pyridin-1-ium-1-yl]acetamide
PubChem CID100931357
Molecular FormulaC30H44N4O2+2
Molecular Weight492.71 g/mol
Exact Mass492.35
IUPAC NameN-[(1R)-1-cyclohexylethyl]-2-[4-[1-[2-[[(1S)-1-cyclohexylethyl]amino]-2-oxoethyl]pyridin-1-ium-4-yl]pyridin-1-ium-1-yl]acetamide
SMILESC[C@H](NC(=O)C[n+]1ccc(-c2cc[n+](CC(=O)N[C@H](C)C3CCCCC3)cc2)cc1)C1CCCCC1
InChIInChI=1S/C30H42N4O2/c1-23(25-9-5-3-6-10-25)31-29(35)21-33-17-13-27(14-18-33)28-15-19-34(20-16-28)22-30(36)32-24(2)26-11-7-4-8-12-26/h13-20,23-26H,3-12,21-22H2,1-2H3/p+2/t23-,24+
InChIKeySKZQVRGATMGIAH-PSWAGMNNSA-P
XLogP4.10
TPSA65.96 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds9
Heavy Atoms36
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500492.71
LogP ≤ 54.10
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'quaternary_nitrogen_1', 'substructure': 'N/A'}

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Related Compounds

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CID 132596983
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CID 132596984
2-amino-N-[(1R)-1-cyclohexylethyl]acetamide
CID 81386621
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CID 79039260
N,N'-bis[(1S)-1-cyclohexylethyl]pentadecanediamide
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2-(cyclopentylamino)-N-[(1R)-1-cyclopentylethyl]acetamide
CID 81389612
N-[(1S)-1-cyclohexylethyl]-2-propan-2-yloxyacetamide
CID 103940569
4-[[(1S)-1-cycloheptylethyl]amino]-4-oxobutanoic acid
CID 81388914
3-chloro-N-[(1S)-1-cycloheptylethyl]propanamide
CID 81391715
4-[[(1R)-1-cycloheptylethyl]amino]-4-oxobutanoic acid
CID 81390074
N-[(1R)-1-cyclohexylethyl]-2-(5-phenyl-2-pyridinyl)acetamide;molecular hydrogen;hydrate
CID 145496412
N-[(1S)-1-cycloheptylethyl]-2-(propylamino)acetamide
CID 81393460

Frequently Asked Questions

What is the IUPAC name of N-[(1R)-1-cyclohexylethyl]-2-[4-[1-[2-[[(1S)-1-cyclohexylethyl]amino]-2-oxoethyl]pyridin-1-ium-4-yl]pyridin-1-ium-1-yl]acetamide?
The IUPAC name of N-[(1R)-1-cyclohexylethyl]-2-[4-[1-[2-[[(1S)-1-cyclohexylethyl]amino]-2-oxoethyl]pyridin-1-ium-4-yl]pyridin-1-ium-1-yl]acetamide (CID 100931357) is N-[(1R)-1-cyclohexylethyl]-2-[4-[1-[2-[[(1S)-1-cyclohexylethyl]amino]-2-oxoethyl]pyridin-1-ium-4-yl]pyridin-1-ium-1-yl]acetamide.
What is the SMILES notation for N-[(1R)-1-cyclohexylethyl]-2-[4-[1-[2-[[(1S)-1-cyclohexylethyl]amino]-2-oxoethyl]pyridin-1-ium-4-yl]pyridin-1-ium-1-yl]acetamide?
The canonical SMILES for N-[(1R)-1-cyclohexylethyl]-2-[4-[1-[2-[[(1S)-1-cyclohexylethyl]amino]-2-oxoethyl]pyridin-1-ium-4-yl]pyridin-1-ium-1-yl]acetamide is C[C@H](NC(=O)C[n+]1ccc(-c2cc[n+](CC(=O)N[C@H](C)C3CCCCC3)cc2)cc1)C1CCCCC1.
What is the InChIKey of N-[(1R)-1-cyclohexylethyl]-2-[4-[1-[2-[[(1S)-1-cyclohexylethyl]amino]-2-oxoethyl]pyridin-1-ium-4-yl]pyridin-1-ium-1-yl]acetamide?
The InChIKey is SKZQVRGATMGIAH-PSWAGMNNSA-P. The full InChI is InChI=1S/C30H42N4O2/c1-23(25-9-5-3-6-10-25)31-29(35)21-33-17-13-27(14-18-33)28-15-19-34(20-16-28)22-30(36)32-24(2)26-11-7-4-8-12-26/h13-20,23-26H,3-12,21-22H2,1-2H3/p+2/t23-,24+.
What are the key properties of N-[(1R)-1-cyclohexylethyl]-2-[4-[1-[2-[[(1S)-1-cyclohexylethyl]amino]-2-oxoethyl]pyridin-1-ium-4-yl]pyridin-1-ium-1-yl]acetamide?
N-[(1R)-1-cyclohexylethyl]-2-[4-[1-[2-[[(1S)-1-cyclohexylethyl]amino]-2-oxoethyl]pyridin-1-ium-4-yl]pyridin-1-ium-1-yl]acetamide has a molecular weight of 492.71 g/mol, XLogP of 4.10, 9 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(1R)-1-cyclohexylethyl]-2-[4-[1-[2-[[(1S)-1-cyclohexylethyl]amino]-2-oxoethyl]pyridin-1-ium-4-yl]pyridin-1-ium-1-yl]acetamide is sourced from PubChem (CID 100931357), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).