methyl-[3-(1-tetracyclo[6.6.2.02,7.09,14]hexadeca-2,4,6,9,11,13-hexaenyl)propyl]azanium;N-methyl-N-[3-(1-tetracyclo[6.6.2.02,7.09,14]hexadeca-2,4,6,9,11,13-hexaenyl)propyl]carbamate;hydrate

C41H48N2O3 — CID 139054299

IUPACmethyl-[3-(1-tetracyclo[6.6.2.02,7.09,14]hexadeca-2,4,6,9,11,13-hexaenyl)propyl]azanium;N-methyl-N-[3-(1-tetracyclo[6.6.2.02,7.09,14]hexadeca-2,4,6,9,11,13-hexaenyl)propyl]carbamate;hydrate
SMILESCN(CCCC12CCC(c3ccccc31)c1ccccc12)C(=O)[O-].C[NH2+]CCCC12CCC(c3ccccc31)c1ccccc12.O
InChIInChI=1S/C21H23NO2.C20H23N.H2O/c1-22(20(23)24)14-6-12-21-13-11-15(16-7-2-4-9-18(16)21)17-8-3-5-10-19(17)21;1-21-14-6-12-20-13-11-15(16-7-2-4-9-18(16)20)17-8-3-5-10-19(17)20;/h2-5,7-10,15H,6,11-14H2,1H3,(H,23,24);2-5,7-10,15,21H,6,11-14H2,1H3;1H2
InChIKeyISOKPWVYXXQGDK-UHFFFAOYSA-N
MW616.85 g/mol
LogP5.63
Rot. Bonds8

About methyl-[3-(1-tetracyclo[6.6.2.02,7.09,14]hexadeca-2,4,6,9,11,13-hexaenyl)propyl]azanium;N-methyl-N-[3-(1-tetracyclo[6.6.2.02,7.09,14]hexadeca-2,4,6,9,11,13-hexaenyl)propyl]carbamate;hydrate

methyl-[3-(1-tetracyclo[6.6.2.02,7.09,14]hexadeca-2,4,6,9,11,13-hexaenyl)propyl]azanium;N-methyl-N-[3-(1-tetracyclo[6.6.2.02,7.09,14]hexadeca-2,4,6,9,11,13-hexaenyl)propyl]carbamate;hydrate (PubChem CID 139054299) has the molecular formula C41H48N2O3 and a molecular weight of 616.85 g/mol. Its IUPAC name is methyl-[3-(1-tetracyclo[6.6.2.02,7.09,14]hexadeca-2,4,6,9,11,13-hexaenyl)propyl]azanium;N-methyl-N-[3-(1-tetracyclo[6.6.2.02,7.09,14]hexadeca-2,4,6,9,11,13-hexaenyl)propyl]carbamate;hydrate.

Molecular Properties

Compound Namemethyl-[3-(1-tetracyclo[6.6.2.02,7.09,14]hexadeca-2,4,6,9,11,13-hexaenyl)propyl]azanium;N-methyl-N-[3-(1-tetracyclo[6.6.2.02,7.09,14]hexadeca-2,4,6,9,11,13-hexaenyl)propyl]carbamate;hydrate
PubChem CID139054299
Molecular FormulaC41H48N2O3
Molecular Weight616.85 g/mol
Exact Mass616.37
IUPAC Namemethyl-[3-(1-tetracyclo[6.6.2.02,7.09,14]hexadeca-2,4,6,9,11,13-hexaenyl)propyl]azanium;N-methyl-N-[3-(1-tetracyclo[6.6.2.02,7.09,14]hexadeca-2,4,6,9,11,13-hexaenyl)propyl]carbamate;hydrate
SMILESCN(CCCC12CCC(c3ccccc31)c1ccccc12)C(=O)[O-].C[NH2+]CCCC12CCC(c3ccccc31)c1ccccc12.O
InChIInChI=1S/C21H23NO2.C20H23N.H2O/c1-22(20(23)24)14-6-12-21-13-11-15(16-7-2-4-9-18(16)21)17-8-3-5-10-19(17)21;1-21-14-6-12-20-13-11-15(16-7-2-4-9-18(16)20)17-8-3-5-10-19(17)20;/h2-5,7-10,15H,6,11-14H2,1H3,(H,23,24);2-5,7-10,15,21H,6,11-14H2,1H3;1H2
InChIKeyISOKPWVYXXQGDK-UHFFFAOYSA-N
XLogP5.63
TPSA91.48 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds8
Heavy Atoms46
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500616.85
LogP ≤ 55.63
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

Analyze methyl-[3-(1-tetracyclo[6.6.2.02,7.09,14]hexadeca-2,4,6,9,11,13-hexaenyl)propyl]azanium;N-methyl-N-[3-(1-tetracyclo[6.6.2.02,7.09,14]hexadeca-2,4,6,9,11,13-hexaenyl)propyl]carbamate;hydrate with MolForge

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Frequently Asked Questions

What is the IUPAC name of methyl-[3-(1-tetracyclo[6.6.2.02,7.09,14]hexadeca-2,4,6,9,11,13-hexaenyl)propyl]azanium;N-methyl-N-[3-(1-tetracyclo[6.6.2.02,7.09,14]hexadeca-2,4,6,9,11,13-hexaenyl)propyl]carbamate;hydrate?
The IUPAC name of methyl-[3-(1-tetracyclo[6.6.2.02,7.09,14]hexadeca-2,4,6,9,11,13-hexaenyl)propyl]azanium;N-methyl-N-[3-(1-tetracyclo[6.6.2.02,7.09,14]hexadeca-2,4,6,9,11,13-hexaenyl)propyl]carbamate;hydrate (CID 139054299) is methyl-[3-(1-tetracyclo[6.6.2.02,7.09,14]hexadeca-2,4,6,9,11,13-hexaenyl)propyl]azanium;N-methyl-N-[3-(1-tetracyclo[6.6.2.02,7.09,14]hexadeca-2,4,6,9,11,13-hexaenyl)propyl]carbamate;hydrate.
What is the SMILES notation for methyl-[3-(1-tetracyclo[6.6.2.02,7.09,14]hexadeca-2,4,6,9,11,13-hexaenyl)propyl]azanium;N-methyl-N-[3-(1-tetracyclo[6.6.2.02,7.09,14]hexadeca-2,4,6,9,11,13-hexaenyl)propyl]carbamate;hydrate?
The canonical SMILES for methyl-[3-(1-tetracyclo[6.6.2.02,7.09,14]hexadeca-2,4,6,9,11,13-hexaenyl)propyl]azanium;N-methyl-N-[3-(1-tetracyclo[6.6.2.02,7.09,14]hexadeca-2,4,6,9,11,13-hexaenyl)propyl]carbamate;hydrate is CN(CCCC12CCC(c3ccccc31)c1ccccc12)C(=O)[O-].C[NH2+]CCCC12CCC(c3ccccc31)c1ccccc12.O.
What is the InChIKey of methyl-[3-(1-tetracyclo[6.6.2.02,7.09,14]hexadeca-2,4,6,9,11,13-hexaenyl)propyl]azanium;N-methyl-N-[3-(1-tetracyclo[6.6.2.02,7.09,14]hexadeca-2,4,6,9,11,13-hexaenyl)propyl]carbamate;hydrate?
The InChIKey is ISOKPWVYXXQGDK-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H23NO2.C20H23N.H2O/c1-22(20(23)24)14-6-12-21-13-11-15(16-7-2-4-9-18(16)21)17-8-3-5-10-19(17)21;1-21-14-6-12-20-13-11-15(16-7-2-4-9-18(16)20)17-8-3-5-10-19(17)20;/h2-5,7-10,15H,6,11-14H2,1H3,(H,23,24);2-5,7-10,15,21H,6,11-14H2,1H3;1H2.
What are the key properties of methyl-[3-(1-tetracyclo[6.6.2.02,7.09,14]hexadeca-2,4,6,9,11,13-hexaenyl)propyl]azanium;N-methyl-N-[3-(1-tetracyclo[6.6.2.02,7.09,14]hexadeca-2,4,6,9,11,13-hexaenyl)propyl]carbamate;hydrate?
methyl-[3-(1-tetracyclo[6.6.2.02,7.09,14]hexadeca-2,4,6,9,11,13-hexaenyl)propyl]azanium;N-methyl-N-[3-(1-tetracyclo[6.6.2.02,7.09,14]hexadeca-2,4,6,9,11,13-hexaenyl)propyl]carbamate;hydrate has a molecular weight of 616.85 g/mol, XLogP of 5.63, 8 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for methyl-[3-(1-tetracyclo[6.6.2.02,7.09,14]hexadeca-2,4,6,9,11,13-hexaenyl)propyl]azanium;N-methyl-N-[3-(1-tetracyclo[6.6.2.02,7.09,14]hexadeca-2,4,6,9,11,13-hexaenyl)propyl]carbamate;hydrate is sourced from PubChem (CID 139054299), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).