[4-[methyl-[3-(2-tricyclo[9.4.0.03,8]pentadeca-1(15),3,5,7,11,13-hexaenylidene)propyl]amino]-4-oxobutyl]azanium

C23H29N2O+ — CID 59364535

IUPAC[4-[methyl-[3-(2-tricyclo[9.4.0.03,8]pentadeca-1(15),3,5,7,11,13-hexaenylidene)propyl]amino]-4-oxobutyl]azanium
SMILESCN(CCC=C1c2ccccc2CCc2ccccc21)C(=O)CCC[NH3+]
InChIInChI=1S/C23H28N2O/c1-25(23(26)13-6-16-24)17-7-12-22-20-10-4-2-8-18(20)14-15-19-9-3-5-11-21(19)22/h2-5,8-12H,6-7,13-17,24H2,1H3/p+1
InChIKeyDOIAVGICIXNFIH-UHFFFAOYSA-O
MW349.50 g/mol
LogP3.09
Rot. Bonds6

About [4-[methyl-[3-(2-tricyclo[9.4.0.03,8]pentadeca-1(15),3,5,7,11,13-hexaenylidene)propyl]amino]-4-oxobutyl]azanium

[4-[methyl-[3-(2-tricyclo[9.4.0.03,8]pentadeca-1(15),3,5,7,11,13-hexaenylidene)propyl]amino]-4-oxobutyl]azanium (PubChem CID 59364535) has the molecular formula C23H29N2O+ and a molecular weight of 349.50 g/mol. Its IUPAC name is [4-[methyl-[3-(2-tricyclo[9.4.0.03,8]pentadeca-1(15),3,5,7,11,13-hexaenylidene)propyl]amino]-4-oxobutyl]azanium.

Molecular Properties

Compound Name[4-[methyl-[3-(2-tricyclo[9.4.0.03,8]pentadeca-1(15),3,5,7,11,13-hexaenylidene)propyl]amino]-4-oxobutyl]azanium
PubChem CID59364535
Molecular FormulaC23H29N2O+
Molecular Weight349.50 g/mol
Exact Mass349.23
IUPAC Name[4-[methyl-[3-(2-tricyclo[9.4.0.03,8]pentadeca-1(15),3,5,7,11,13-hexaenylidene)propyl]amino]-4-oxobutyl]azanium
SMILESCN(CCC=C1c2ccccc2CCc2ccccc21)C(=O)CCC[NH3+]
InChIInChI=1S/C23H28N2O/c1-25(23(26)13-6-16-24)17-7-12-22-20-10-4-2-8-18(20)14-15-19-9-3-5-11-21(19)22/h2-5,8-12H,6-7,13-17,24H2,1H3/p+1
InChIKeyDOIAVGICIXNFIH-UHFFFAOYSA-O
XLogP3.09
TPSA47.95 Ų
H-Bond Donors1
H-Bond Acceptors1
Rotatable Bonds6
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500349.50
LogP ≤ 53.09
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 101

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'styrene_A(13)', 'substructure': 'N/A'}

Analyze [4-[methyl-[3-(2-tricyclo[9.4.0.03,8]pentadeca-1(15),3,5,7,11,13-hexaenylidene)propyl]amino]-4-oxobutyl]azanium with MolForge

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Related Compounds

2,2,2-trifluoro-N-methyl-N-[3-(2-tricyclo[9.4.0.03,8]pentadeca-1(15),3,5,7,11,13-hexaenylidene)propyl]acetamide
CID 550548
N,N-dimethyl-3-(2-tricyclo[9.4.0.03,8]pentadeca-1(15),3,5,7,11,13-hexaenylidene)propan-1-amine;methane
CID 117064953
N,N-dimethyl-3-(2-tricyclo[9.4.0.03,8]pentadeca-1(15),3,5,7,11,13-hexaenylidene)propan-1-amine chloride
CID 18415560
N,N-dimethyl-3-(2-tricyclo[9.4.0.03,8]pentadeca-1(15),3,5,7,11,13-hexaenylidene)propan-1-amine;sulfuryl dichloride
CID 19964142
N-methyl-N-[3-(2-tricyclo[9.4.0.03,8]pentadeca-1(15),3,5,7,11,13-hexaenylidene)propyl]nitrous amide
CID 165459181
N-benzyl-N-methyl-3-(2-tricyclo[9.4.0.03,8]pentadeca-1(15),3,5,7,11,13-hexaenylidene)propan-1-amine;hydrobromide
CID 10203224
3-(3-bromophenyl)-1-methyl-1-[3-(2-tricyclo[9.4.0.03,8]pentadeca-1(15),3,5,7,11,13-hexaenylidene)propyl]urea
CID 3779819
[4-[(1S)-1-(dimethylamino)ethyl]phenyl] N-methyl-N-[3-(2-tricyclo[9.4.0.03,8]pentadeca-1(15),3,5,7,11,13-hexaenylidene)propyl]carbamate
CID 24877965
3-(6H-benzo[c][1]benzoxepin-11-ylidene)propyl-methylcarbamic acid
CID 67789768
3-(4-chlorophenyl)-1-methyl-1-[3-(2-tricyclo[9.4.0.03,8]pentadeca-1(15),3,5,7,11,13-hexaenylidene)propyl]thiourea
CID 5147018
[3-[(1S)-1-(dimethylamino)ethyl]phenyl] N-methyl-N-[3-(2-tricyclo[9.4.0.03,8]pentadeca-1(15),3,5,7,11,13-hexaenylidene)propyl]carbamate
CID 25175645
N-[3-(6H-benzo[c][1]benzothiepin-11-ylidene)propyl]-N-methyl-2-(4-methylpiperazin-1-yl)acetamide;but-2-enedioic acid
CID 171150783

Frequently Asked Questions

What is the IUPAC name of [4-[methyl-[3-(2-tricyclo[9.4.0.03,8]pentadeca-1(15),3,5,7,11,13-hexaenylidene)propyl]amino]-4-oxobutyl]azanium?
The IUPAC name of [4-[methyl-[3-(2-tricyclo[9.4.0.03,8]pentadeca-1(15),3,5,7,11,13-hexaenylidene)propyl]amino]-4-oxobutyl]azanium (CID 59364535) is [4-[methyl-[3-(2-tricyclo[9.4.0.03,8]pentadeca-1(15),3,5,7,11,13-hexaenylidene)propyl]amino]-4-oxobutyl]azanium.
What is the SMILES notation for [4-[methyl-[3-(2-tricyclo[9.4.0.03,8]pentadeca-1(15),3,5,7,11,13-hexaenylidene)propyl]amino]-4-oxobutyl]azanium?
The canonical SMILES for [4-[methyl-[3-(2-tricyclo[9.4.0.03,8]pentadeca-1(15),3,5,7,11,13-hexaenylidene)propyl]amino]-4-oxobutyl]azanium is CN(CCC=C1c2ccccc2CCc2ccccc21)C(=O)CCC[NH3+].
What is the InChIKey of [4-[methyl-[3-(2-tricyclo[9.4.0.03,8]pentadeca-1(15),3,5,7,11,13-hexaenylidene)propyl]amino]-4-oxobutyl]azanium?
The InChIKey is DOIAVGICIXNFIH-UHFFFAOYSA-O. The full InChI is InChI=1S/C23H28N2O/c1-25(23(26)13-6-16-24)17-7-12-22-20-10-4-2-8-18(20)14-15-19-9-3-5-11-21(19)22/h2-5,8-12H,6-7,13-17,24H2,1H3/p+1.
What are the key properties of [4-[methyl-[3-(2-tricyclo[9.4.0.03,8]pentadeca-1(15),3,5,7,11,13-hexaenylidene)propyl]amino]-4-oxobutyl]azanium?
[4-[methyl-[3-(2-tricyclo[9.4.0.03,8]pentadeca-1(15),3,5,7,11,13-hexaenylidene)propyl]amino]-4-oxobutyl]azanium has a molecular weight of 349.50 g/mol, XLogP of 3.09, 6 rotatable bonds, 1 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for [4-[methyl-[3-(2-tricyclo[9.4.0.03,8]pentadeca-1(15),3,5,7,11,13-hexaenylidene)propyl]amino]-4-oxobutyl]azanium is sourced from PubChem (CID 59364535), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).