5-(18-azatetracyclo[9.7.0.02,7.012,17]octadeca-1(11),2,4,6,12,14,16-heptaen-18-yl)-N-butyl-N-methylpentan-1-amine

C27H36N2 — CID 11545552

IUPAC5-(18-azatetracyclo[9.7.0.02,7.012,17]octadeca-1(11),2,4,6,12,14,16-heptaen-18-yl)-N-butyl-N-methylpentan-1-amine
SMILESCCCCN(C)CCCCCn1c2c(c3ccccc31)CCCc1ccccc1-2
InChIInChI=1S/C27H36N2/c1-3-4-19-28(2)20-10-5-11-21-29-26-18-9-8-16-24(26)25-17-12-14-22-13-6-7-15-23(22)27(25)29/h6-9,13,15-16,18H,3-5,10-12,14,17,19-21H2,1-2H3
InChIKeyYPJOFEMFSLBFHC-UHFFFAOYSA-N
MW388.60 g/mol
LogP6.70
Rot. Bonds9

About 5-(18-azatetracyclo[9.7.0.02,7.012,17]octadeca-1(11),2,4,6,12,14,16-heptaen-18-yl)-N-butyl-N-methylpentan-1-amine

5-(18-azatetracyclo[9.7.0.02,7.012,17]octadeca-1(11),2,4,6,12,14,16-heptaen-18-yl)-N-butyl-N-methylpentan-1-amine (PubChem CID 11545552) has the molecular formula C27H36N2 and a molecular weight of 388.60 g/mol. Its IUPAC name is 5-(18-azatetracyclo[9.7.0.02,7.012,17]octadeca-1(11),2,4,6,12,14,16-heptaen-18-yl)-N-butyl-N-methylpentan-1-amine.

Molecular Properties

Compound Name5-(18-azatetracyclo[9.7.0.02,7.012,17]octadeca-1(11),2,4,6,12,14,16-heptaen-18-yl)-N-butyl-N-methylpentan-1-amine
PubChem CID11545552
Molecular FormulaC27H36N2
Molecular Weight388.60 g/mol
Exact Mass388.29
IUPAC Name5-(18-azatetracyclo[9.7.0.02,7.012,17]octadeca-1(11),2,4,6,12,14,16-heptaen-18-yl)-N-butyl-N-methylpentan-1-amine
SMILESCCCCN(C)CCCCCn1c2c(c3ccccc31)CCCc1ccccc1-2
InChIInChI=1S/C27H36N2/c1-3-4-19-28(2)20-10-5-11-21-29-26-18-9-8-16-24(26)25-17-12-14-22-13-6-7-15-23(22)27(25)29/h6-9,13,15-16,18H,3-5,10-12,14,17,19-21H2,1-2H3
InChIKeyYPJOFEMFSLBFHC-UHFFFAOYSA-N
XLogP6.70
TPSA8.17 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds9
Heavy Atoms29
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500388.60
LogP ≤ 56.70
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

Analyze 5-(18-azatetracyclo[9.7.0.02,7.012,17]octadeca-1(11),2,4,6,12,14,16-heptaen-18-yl)-N-butyl-N-methylpentan-1-amine with MolForge

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Related Compounds

N-butyl-5-(6,7-dihydro-[1]benzothiepino[5,4-b]indol-12-yl)-N-methylpentan-1-amine;(2R)-2-[(1S)-1,2-dihydroxyethyl]-3,4-dihydroxy-2H-furan-5-one
CID 131738171
9-hexadecylcarbazole
CID 4166588
9-docosylcarbazole
CID 10528568
benzene;9-octylcarbazole
CID 175067369
N-(2-indolo[3,2-b]quinoxalin-6-ylethyl)-N-methylbutan-1-amine
CID 39070776
5-heptyl-1,2,3,4-tetrahydropyrido[4,3-b]indole
CID 66614798
3,11,19-trioctyl-3,11,19-triazapentacyclo[10.7.0.02,10.04,9.013,18]nonadeca-1(12),2(10),4,6,8,13,15,17-octaene
CID 132584282
12-(3-chloropropyl)-6,7-dihydro-[1]benzothiepino[5,4-b]indole
CID 86076241
4-[3-(dimethylamino)propyl]-2-methyl-1H-pyrrolo[3,4-b]indol-3-one
CID 97356822
N-butyl-N-methyl-2-[(1S)-21-methyl-14-oxo-3,13,21-triazapentacyclo[11.8.0.02,10.04,9.015,20]henicosa-2(10),4,6,8,15,17,19-heptaen-3-yl]acetamide
CID 110206299
1-dodecyl-2-(2-methylphenyl)benzimidazole
CID 17000610
N-butyl-2-chloro-3-(2,3-dihydro-1H-inden-4-yl)-N-methylaniline
CID 166894542

Frequently Asked Questions

What is the IUPAC name of 5-(18-azatetracyclo[9.7.0.02,7.012,17]octadeca-1(11),2,4,6,12,14,16-heptaen-18-yl)-N-butyl-N-methylpentan-1-amine?
The IUPAC name of 5-(18-azatetracyclo[9.7.0.02,7.012,17]octadeca-1(11),2,4,6,12,14,16-heptaen-18-yl)-N-butyl-N-methylpentan-1-amine (CID 11545552) is 5-(18-azatetracyclo[9.7.0.02,7.012,17]octadeca-1(11),2,4,6,12,14,16-heptaen-18-yl)-N-butyl-N-methylpentan-1-amine.
What is the SMILES notation for 5-(18-azatetracyclo[9.7.0.02,7.012,17]octadeca-1(11),2,4,6,12,14,16-heptaen-18-yl)-N-butyl-N-methylpentan-1-amine?
The canonical SMILES for 5-(18-azatetracyclo[9.7.0.02,7.012,17]octadeca-1(11),2,4,6,12,14,16-heptaen-18-yl)-N-butyl-N-methylpentan-1-amine is CCCCN(C)CCCCCn1c2c(c3ccccc31)CCCc1ccccc1-2.
What is the InChIKey of 5-(18-azatetracyclo[9.7.0.02,7.012,17]octadeca-1(11),2,4,6,12,14,16-heptaen-18-yl)-N-butyl-N-methylpentan-1-amine?
The InChIKey is YPJOFEMFSLBFHC-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H36N2/c1-3-4-19-28(2)20-10-5-11-21-29-26-18-9-8-16-24(26)25-17-12-14-22-13-6-7-15-23(22)27(25)29/h6-9,13,15-16,18H,3-5,10-12,14,17,19-21H2,1-2H3.
What are the key properties of 5-(18-azatetracyclo[9.7.0.02,7.012,17]octadeca-1(11),2,4,6,12,14,16-heptaen-18-yl)-N-butyl-N-methylpentan-1-amine?
5-(18-azatetracyclo[9.7.0.02,7.012,17]octadeca-1(11),2,4,6,12,14,16-heptaen-18-yl)-N-butyl-N-methylpentan-1-amine has a molecular weight of 388.60 g/mol, XLogP of 6.70, 9 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 5-(18-azatetracyclo[9.7.0.02,7.012,17]octadeca-1(11),2,4,6,12,14,16-heptaen-18-yl)-N-butyl-N-methylpentan-1-amine is sourced from PubChem (CID 11545552), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).