N-butyl-7-ethyl-3,3,8,8,10-pentamethyl-7,21-diazahexacyclo[15.7.1.02,15.04,13.06,11.021,25]pentacosa-1(25),2(15),4(13),5,11,16-hexaen-14-imine

C34H47N3 — CID 56961143

IUPACN-butyl-7-ethyl-3,3,8,8,10-pentamethyl-7,21-diazahexacyclo[15.7.1.02,15.04,13.06,11.021,25]pentacosa-1(25),2(15),4(13),5,11,16-hexaen-14-imine
SMILESCCCC/N=C1\c2cc3c(cc2C(C)(C)c2c1cc1c4c2CCCN4CCC1)N(CC)C(C)(C)CC3C
InChIInChI=1S/C34H47N3/c1-8-10-15-35-31-26-19-25-22(3)21-33(4,5)37(9-2)29(25)20-28(26)34(6,7)30-24-14-12-17-36-16-11-13-23(32(24)36)18-27(30)31/h18-20,22H,8-17,21H2,1-7H3/b35-31+
InChIKeyRPYRROYFZAAZIW-JSLDZMDGSA-N
MW497.77 g/mol
LogP7.77
Rot. Bonds4

About N-butyl-7-ethyl-3,3,8,8,10-pentamethyl-7,21-diazahexacyclo[15.7.1.02,15.04,13.06,11.021,25]pentacosa-1(25),2(15),4(13),5,11,16-hexaen-14-imine

N-butyl-7-ethyl-3,3,8,8,10-pentamethyl-7,21-diazahexacyclo[15.7.1.02,15.04,13.06,11.021,25]pentacosa-1(25),2(15),4(13),5,11,16-hexaen-14-imine (PubChem CID 56961143) has the molecular formula C34H47N3 and a molecular weight of 497.77 g/mol. Its IUPAC name is N-butyl-7-ethyl-3,3,8,8,10-pentamethyl-7,21-diazahexacyclo[15.7.1.02,15.04,13.06,11.021,25]pentacosa-1(25),2(15),4(13),5,11,16-hexaen-14-imine.

Molecular Properties

Compound NameN-butyl-7-ethyl-3,3,8,8,10-pentamethyl-7,21-diazahexacyclo[15.7.1.02,15.04,13.06,11.021,25]pentacosa-1(25),2(15),4(13),5,11,16-hexaen-14-imine
PubChem CID56961143
Molecular FormulaC34H47N3
Molecular Weight497.77 g/mol
Exact Mass497.38
IUPAC NameN-butyl-7-ethyl-3,3,8,8,10-pentamethyl-7,21-diazahexacyclo[15.7.1.02,15.04,13.06,11.021,25]pentacosa-1(25),2(15),4(13),5,11,16-hexaen-14-imine
SMILESCCCC/N=C1\c2cc3c(cc2C(C)(C)c2c1cc1c4c2CCCN4CCC1)N(CC)C(C)(C)CC3C
InChIInChI=1S/C34H47N3/c1-8-10-15-35-31-26-19-25-22(3)21-33(4,5)37(9-2)29(25)20-28(26)34(6,7)30-24-14-12-17-36-16-11-13-23(32(24)36)18-27(30)31/h18-20,22H,8-17,21H2,1-7H3/b35-31+
InChIKeyRPYRROYFZAAZIW-JSLDZMDGSA-N
XLogP7.77
TPSA18.84 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms37
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500497.77
LogP ≤ 57.77
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

Analyze N-butyl-7-ethyl-3,3,8,8,10-pentamethyl-7,21-diazahexacyclo[15.7.1.02,15.04,13.06,11.021,25]pentacosa-1(25),2(15),4(13),5,11,16-hexaen-14-imine with MolForge

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Related Compounds

1-ethyl-2,2,4-trimethyl-3,4-dihydroquinoline-6-carboxylic acid
CID 133202959
4-[[2-(7-ethyl-3,3,8,8,10-pentamethyl-7-aza-21-azoniahexacyclo[15.7.1.02,15.04,13.06,11.021,25]pentacosa-1,4(13),5,11,14,16,21(25)-heptaen-14-yl)benzoyl]-methylamino]butanoic acid
CID 153280605
N-(4-butylphenyl)-1-(1-ethyl-2,2,4,7-tetramethyl-3,4-dihydroquinolin-6-yl)methanimine
CID 50860611
N-(4-tert-butylphenyl)-1-(1-ethyl-2,2,4,7-tetramethyl-3,4-dihydroquinolin-6-yl)methanimine
CID 50860708
N-(3-bromophenyl)-1-(1-ethyl-2,2,4,7-tetramethyl-3,4-dihydroquinolin-6-yl)methanimine
CID 50860862
N-(3-chloro-4-methylphenyl)-1-(1-ethyl-2,2,4,7-tetramethyl-3,4-dihydroquinolin-6-yl)methanimine
CID 50860626
5-carboxypentyl-[7-[(2,4-disulfophenyl)methyl]-3,3-dimethyl-7,21-diazahexacyclo[15.7.1.02,15.04,13.06,11.021,25]pentacosa-1(25),2(15),4(13),5,11,16-hexaen-14-ylidene]azanium
CID 138507876
(4R)-1-ethyl-7-fluoro-2,2,4-trimethyl-3,4-dihydroquinoline-6-carbonitrile
CID 125047022
1-(1-ethyl-2,2,4,7-tetramethyl-3,4-dihydroquinolin-6-yl)-N-(3-nitrophenyl)methanimine
CID 50860923
1-[(4S)-1-ethyl-2,2,4,7-tetramethyl-3,4-dihydroquinolin-6-yl]-N-(4-methylphenyl)methanimine
CID 99865763
N-[(7-chloro-1-ethyl-2,2,4-trimethyl-3,4-dihydroquinolin-6-yl)methyl]propan-2-amine
CID 133203082
N-(3-chloro-4-methylphenyl)-1-(1-ethyl-7-fluoro-2,2,4-trimethyl-3,4-dihydroquinolin-6-yl)methanimine
CID 50861420

Frequently Asked Questions

What is the IUPAC name of N-butyl-7-ethyl-3,3,8,8,10-pentamethyl-7,21-diazahexacyclo[15.7.1.02,15.04,13.06,11.021,25]pentacosa-1(25),2(15),4(13),5,11,16-hexaen-14-imine?
The IUPAC name of N-butyl-7-ethyl-3,3,8,8,10-pentamethyl-7,21-diazahexacyclo[15.7.1.02,15.04,13.06,11.021,25]pentacosa-1(25),2(15),4(13),5,11,16-hexaen-14-imine (CID 56961143) is N-butyl-7-ethyl-3,3,8,8,10-pentamethyl-7,21-diazahexacyclo[15.7.1.02,15.04,13.06,11.021,25]pentacosa-1(25),2(15),4(13),5,11,16-hexaen-14-imine.
What is the SMILES notation for N-butyl-7-ethyl-3,3,8,8,10-pentamethyl-7,21-diazahexacyclo[15.7.1.02,15.04,13.06,11.021,25]pentacosa-1(25),2(15),4(13),5,11,16-hexaen-14-imine?
The canonical SMILES for N-butyl-7-ethyl-3,3,8,8,10-pentamethyl-7,21-diazahexacyclo[15.7.1.02,15.04,13.06,11.021,25]pentacosa-1(25),2(15),4(13),5,11,16-hexaen-14-imine is CCCC/N=C1\c2cc3c(cc2C(C)(C)c2c1cc1c4c2CCCN4CCC1)N(CC)C(C)(C)CC3C.
What is the InChIKey of N-butyl-7-ethyl-3,3,8,8,10-pentamethyl-7,21-diazahexacyclo[15.7.1.02,15.04,13.06,11.021,25]pentacosa-1(25),2(15),4(13),5,11,16-hexaen-14-imine?
The InChIKey is RPYRROYFZAAZIW-JSLDZMDGSA-N. The full InChI is InChI=1S/C34H47N3/c1-8-10-15-35-31-26-19-25-22(3)21-33(4,5)37(9-2)29(25)20-28(26)34(6,7)30-24-14-12-17-36-16-11-13-23(32(24)36)18-27(30)31/h18-20,22H,8-17,21H2,1-7H3/b35-31+.
What are the key properties of N-butyl-7-ethyl-3,3,8,8,10-pentamethyl-7,21-diazahexacyclo[15.7.1.02,15.04,13.06,11.021,25]pentacosa-1(25),2(15),4(13),5,11,16-hexaen-14-imine?
N-butyl-7-ethyl-3,3,8,8,10-pentamethyl-7,21-diazahexacyclo[15.7.1.02,15.04,13.06,11.021,25]pentacosa-1(25),2(15),4(13),5,11,16-hexaen-14-imine has a molecular weight of 497.77 g/mol, XLogP of 7.77, 4 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for N-butyl-7-ethyl-3,3,8,8,10-pentamethyl-7,21-diazahexacyclo[15.7.1.02,15.04,13.06,11.021,25]pentacosa-1(25),2(15),4(13),5,11,16-hexaen-14-imine is sourced from PubChem (CID 56961143), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).