N-[3-(1H-imidazol-3-ium-3-yl)propyl]-5-[(3,5,5,8,8-pentamethyl-6,7-dihydronaphthalen-2-yl)methyl]furan-2-carboxamide

C27H36N3O2+ — CID 21047532

IUPACN-[3-(1H-imidazol-3-ium-3-yl)propyl]-5-[(3,5,5,8,8-pentamethyl-6,7-dihydronaphthalen-2-yl)methyl]furan-2-carboxamide
SMILESCc1cc2c(cc1Cc1ccc(C(=O)NCCC[n+]3cc[nH]c3)o1)C(C)(C)CCC2(C)C
InChIInChI=1S/C27H35N3O2/c1-19-15-22-23(27(4,5)10-9-26(22,2)3)17-20(19)16-21-7-8-24(32-21)25(31)29-11-6-13-30-14-12-28-18-30/h7-8,12,14-15,17-18H,6,9-11,13,16H2,1-5H3,(H,29,31)/p+1
InChIKeyRZDZIWPEHTWJOY-UHFFFAOYSA-O
MW434.60 g/mol
LogP4.96
Rot. Bonds7

About N-[3-(1H-imidazol-3-ium-3-yl)propyl]-5-[(3,5,5,8,8-pentamethyl-6,7-dihydronaphthalen-2-yl)methyl]furan-2-carboxamide

N-[3-(1H-imidazol-3-ium-3-yl)propyl]-5-[(3,5,5,8,8-pentamethyl-6,7-dihydronaphthalen-2-yl)methyl]furan-2-carboxamide (PubChem CID 21047532) has the molecular formula C27H36N3O2+ and a molecular weight of 434.60 g/mol. Its IUPAC name is N-[3-(1H-imidazol-3-ium-3-yl)propyl]-5-[(3,5,5,8,8-pentamethyl-6,7-dihydronaphthalen-2-yl)methyl]furan-2-carboxamide.

Molecular Properties

Compound NameN-[3-(1H-imidazol-3-ium-3-yl)propyl]-5-[(3,5,5,8,8-pentamethyl-6,7-dihydronaphthalen-2-yl)methyl]furan-2-carboxamide
PubChem CID21047532
Molecular FormulaC27H36N3O2+
Molecular Weight434.60 g/mol
Exact Mass434.28
IUPAC NameN-[3-(1H-imidazol-3-ium-3-yl)propyl]-5-[(3,5,5,8,8-pentamethyl-6,7-dihydronaphthalen-2-yl)methyl]furan-2-carboxamide
SMILESCc1cc2c(cc1Cc1ccc(C(=O)NCCC[n+]3cc[nH]c3)o1)C(C)(C)CCC2(C)C
InChIInChI=1S/C27H35N3O2/c1-19-15-22-23(27(4,5)10-9-26(22,2)3)17-20(19)16-21-7-8-24(32-21)25(31)29-11-6-13-30-14-12-28-18-30/h7-8,12,14-15,17-18H,6,9-11,13,16H2,1-5H3,(H,29,31)/p+1
InChIKeyRZDZIWPEHTWJOY-UHFFFAOYSA-O
XLogP4.96
TPSA61.91 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds7
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500434.60
LogP ≤ 54.96
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

Analyze N-[3-(1H-imidazol-3-ium-3-yl)propyl]-5-[(3,5,5,8,8-pentamethyl-6,7-dihydronaphthalen-2-yl)methyl]furan-2-carboxamide with MolForge

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Related Compounds

N-(3-morpholin-4-ylpropyl)-5-[(3,5,5,8,8-pentamethyl-6,7-dihydronaphthalen-2-yl)methyl]furan-2-carboxamide
CID 21047764
N-[2-(2,6-dichlorophenyl)ethyl]-5-[(3,5,5,8,8-pentamethyl-6,7-dihydronaphthalen-2-yl)methyl]furan-2-carboxamide
CID 21046912
5-[(3,5,5,8,8-pentamethyl-6,7-dihydronaphthalen-2-yl)methyl]-N-[[4-(trifluoromethyl)phenyl]methyl]furan-2-carboxamide
CID 21045842
N-[(2-chlorophenyl)methyl]-5-[(3,5,5,8,8-pentamethyl-6,7-dihydronaphthalen-2-yl)methyl]furan-2-carboxamide
CID 21047293
N-(cyclohexylmethyl)-5-[(3,5,5,8,8-pentamethyl-6,7-dihydronaphthalen-2-yl)methyl]furan-2-carboxamide
CID 21048323
N-(naphthalen-1-ylmethyl)-5-[(3,5,5,8,8-pentamethyl-6,7-dihydronaphthalen-2-yl)methyl]furan-2-carboxamide
CID 21046852
5-[(3,5,5,8,8-pentamethyl-6,7-dihydronaphthalen-2-yl)methyl]-N-[2-(2-phenoxyphenyl)ethyl]furan-2-carboxamide
CID 21045748
N-[[2-[2-(hydroxymethyl)phenoxy]phenyl]methyl]-5-[(3,5,5,8,8-pentamethyl-6,7-dihydronaphthalen-2-yl)methyl]furan-2-carboxamide
CID 21046965
N-[[(1S,2R)-2-hydroxycyclohexyl]methyl]-5-[(3,5,5,8,8-pentamethyl-6,7-dihydronaphthalen-2-yl)methyl]furan-2-carboxamide
CID 58696848
N-[2-(3-bromo-4-methoxyphenyl)ethyl]-5-[(3,5,5,8,8-pentamethyl-6,7-dihydronaphthalen-2-yl)methyl]furan-2-carboxamide
CID 21047063
N-[2-(benzylcarbamoyl)phenyl]-5-[(3,5,5,8,8-pentamethyl-6,7-dihydronaphthalen-2-yl)methyl]furan-2-carboxamide
CID 21047255
ethyl 4-[[[5-[(3,5,5,8,8-pentamethyl-6,7-dihydronaphthalen-2-yl)methyl]furan-2-carbonyl]amino]methyl]cyclohexane-1-carboxylate
CID 21046387

Frequently Asked Questions

What is the IUPAC name of N-[3-(1H-imidazol-3-ium-3-yl)propyl]-5-[(3,5,5,8,8-pentamethyl-6,7-dihydronaphthalen-2-yl)methyl]furan-2-carboxamide?
The IUPAC name of N-[3-(1H-imidazol-3-ium-3-yl)propyl]-5-[(3,5,5,8,8-pentamethyl-6,7-dihydronaphthalen-2-yl)methyl]furan-2-carboxamide (CID 21047532) is N-[3-(1H-imidazol-3-ium-3-yl)propyl]-5-[(3,5,5,8,8-pentamethyl-6,7-dihydronaphthalen-2-yl)methyl]furan-2-carboxamide.
What is the SMILES notation for N-[3-(1H-imidazol-3-ium-3-yl)propyl]-5-[(3,5,5,8,8-pentamethyl-6,7-dihydronaphthalen-2-yl)methyl]furan-2-carboxamide?
The canonical SMILES for N-[3-(1H-imidazol-3-ium-3-yl)propyl]-5-[(3,5,5,8,8-pentamethyl-6,7-dihydronaphthalen-2-yl)methyl]furan-2-carboxamide is Cc1cc2c(cc1Cc1ccc(C(=O)NCCC[n+]3cc[nH]c3)o1)C(C)(C)CCC2(C)C.
What is the InChIKey of N-[3-(1H-imidazol-3-ium-3-yl)propyl]-5-[(3,5,5,8,8-pentamethyl-6,7-dihydronaphthalen-2-yl)methyl]furan-2-carboxamide?
The InChIKey is RZDZIWPEHTWJOY-UHFFFAOYSA-O. The full InChI is InChI=1S/C27H35N3O2/c1-19-15-22-23(27(4,5)10-9-26(22,2)3)17-20(19)16-21-7-8-24(32-21)25(31)29-11-6-13-30-14-12-28-18-30/h7-8,12,14-15,17-18H,6,9-11,13,16H2,1-5H3,(H,29,31)/p+1.
What are the key properties of N-[3-(1H-imidazol-3-ium-3-yl)propyl]-5-[(3,5,5,8,8-pentamethyl-6,7-dihydronaphthalen-2-yl)methyl]furan-2-carboxamide?
N-[3-(1H-imidazol-3-ium-3-yl)propyl]-5-[(3,5,5,8,8-pentamethyl-6,7-dihydronaphthalen-2-yl)methyl]furan-2-carboxamide has a molecular weight of 434.60 g/mol, XLogP of 4.96, 7 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for N-[3-(1H-imidazol-3-ium-3-yl)propyl]-5-[(3,5,5,8,8-pentamethyl-6,7-dihydronaphthalen-2-yl)methyl]furan-2-carboxamide is sourced from PubChem (CID 21047532), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).