(7aR)-9,9-dipropyl-7,7a,8,10-tetrahydronaphtho[1,2-f]isoindol-9-ium

C22H28N+ — CID 7302217

IUPAC(7aR)-9,9-dipropyl-7,7a,8,10-tetrahydronaphtho[1,2-f]isoindol-9-ium
SMILESCCC[N+]1(CCC)CC2=Cc3c(ccc4ccccc34)C[C@H]2C1
InChIInChI=1S/C22H28N/c1-3-11-23(12-4-2)15-19-13-18-10-9-17-7-5-6-8-21(17)22(18)14-20(19)16-23/h5-10,14,19H,3-4,11-13,15-16H2,1-2H3/q+1/t19-/m0/s1
InChIKeyCXWXYLLRVJKTJB-IBGZPJMESA-N
MW306.47 g/mol
LogP5.05
Rot. Bonds4

About (7aR)-9,9-dipropyl-7,7a,8,10-tetrahydronaphtho[1,2-f]isoindol-9-ium

(7aR)-9,9-dipropyl-7,7a,8,10-tetrahydronaphtho[1,2-f]isoindol-9-ium (PubChem CID 7302217) has the molecular formula C22H28N+ and a molecular weight of 306.47 g/mol. Its IUPAC name is (7aR)-9,9-dipropyl-7,7a,8,10-tetrahydronaphtho[1,2-f]isoindol-9-ium.

Molecular Properties

Compound Name(7aR)-9,9-dipropyl-7,7a,8,10-tetrahydronaphtho[1,2-f]isoindol-9-ium
PubChem CID7302217
Molecular FormulaC22H28N+
Molecular Weight306.47 g/mol
Exact Mass306.22
IUPAC Name(7aR)-9,9-dipropyl-7,7a,8,10-tetrahydronaphtho[1,2-f]isoindol-9-ium
SMILESCCC[N+]1(CCC)CC2=Cc3c(ccc4ccccc34)C[C@H]2C1
InChIInChI=1S/C22H28N/c1-3-11-23(12-4-2)15-19-13-18-10-9-17-7-5-6-8-21(17)22(18)14-20(19)16-23/h5-10,14,19H,3-4,11-13,15-16H2,1-2H3/q+1/t19-/m0/s1
InChIKeyCXWXYLLRVJKTJB-IBGZPJMESA-N
XLogP5.05
TPSA0.00 Ų
H-Bond Donors
H-Bond Acceptors
Rotatable Bonds4
Heavy Atoms23
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500306.47
LogP ≤ 55.05
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 100

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'quaternary_nitrogen_2', 'substructure': 'N/A'}

Analyze (7aR)-9,9-dipropyl-7,7a,8,10-tetrahydronaphtho[1,2-f]isoindol-9-ium with MolForge

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Related Compounds

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CID 173134374
2-(3H-cyclopenta[a]naphthalen-2-yl)-5-propylthiophene
CID 18420554
6-bromo-4-phenyl-2,2-dipropyl-1,3,3a,4-tetrahydrobenzo[f]isoindol-2-ium bromide
CID 138374022
2-bromo-2,3-dihydro-1H-cyclopenta[a]naphthalene
CID 130219629
3-(1-phenylethenyl)-1,2-dihydrophenanthrene
CID 134887921
2-(4-methoxyphenyl)-1,2-dihydrophenanthrene
CID 174873984
13-butyl-13-azapentacyclo[13.8.0.02,11.03,8.018,23]tricosa-1(15),2(11),3,5,7,9,16,18,20,22-decaene
CID 16723613
2-methyl-1-(2-methyl-2,3-dihydrocyclopenta[a]naphthalen-1-ylidene)-2,3-dihydrocyclopenta[a]naphthalene
CID 5245935
12,12-dimethylpentacyclo[11.8.0.02,11.03,8.016,21]henicosa-1(13),2(11),3,5,7,9,14,16,18,20-decaene;ethene
CID 91481070
18-methyl-12-azapentacyclo[11.8.0.02,11.03,8.016,21]henicosa-1(13),2(11),3,5,7,9,14,16(21),19-nonaene
CID 144963652
2-methyl-2,3-dihydro-1H-cyclopenta[a]naphthalen-1-amine
CID 118876039
heptane;phenanthrene
CID 157482146

Frequently Asked Questions

What is the IUPAC name of (7aR)-9,9-dipropyl-7,7a,8,10-tetrahydronaphtho[1,2-f]isoindol-9-ium?
The IUPAC name of (7aR)-9,9-dipropyl-7,7a,8,10-tetrahydronaphtho[1,2-f]isoindol-9-ium (CID 7302217) is (7aR)-9,9-dipropyl-7,7a,8,10-tetrahydronaphtho[1,2-f]isoindol-9-ium.
What is the SMILES notation for (7aR)-9,9-dipropyl-7,7a,8,10-tetrahydronaphtho[1,2-f]isoindol-9-ium?
The canonical SMILES for (7aR)-9,9-dipropyl-7,7a,8,10-tetrahydronaphtho[1,2-f]isoindol-9-ium is CCC[N+]1(CCC)CC2=Cc3c(ccc4ccccc34)C[C@H]2C1.
What is the InChIKey of (7aR)-9,9-dipropyl-7,7a,8,10-tetrahydronaphtho[1,2-f]isoindol-9-ium?
The InChIKey is CXWXYLLRVJKTJB-IBGZPJMESA-N. The full InChI is InChI=1S/C22H28N/c1-3-11-23(12-4-2)15-19-13-18-10-9-17-7-5-6-8-21(17)22(18)14-20(19)16-23/h5-10,14,19H,3-4,11-13,15-16H2,1-2H3/q+1/t19-/m0/s1.
What are the key properties of (7aR)-9,9-dipropyl-7,7a,8,10-tetrahydronaphtho[1,2-f]isoindol-9-ium?
(7aR)-9,9-dipropyl-7,7a,8,10-tetrahydronaphtho[1,2-f]isoindol-9-ium has a molecular weight of 306.47 g/mol, XLogP of 5.05, 4 rotatable bonds, 0 hydrogen bond donors, and 0 hydrogen bond acceptors.
Where does this data come from?
All data for (7aR)-9,9-dipropyl-7,7a,8,10-tetrahydronaphtho[1,2-f]isoindol-9-ium is sourced from PubChem (CID 7302217), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).