3,3,5',6'-tetramethyl-1-octylspiro[indole-2,2'-pyrano[3,2-b]pyridin-5-ium]

C27H37N2O+ — CID 177412428

IUPAC3,3,5',6'-tetramethyl-1-octylspiro[indole-2,2'-pyrano[3,2-b]pyridin-5-ium]
SMILESCCCCCCCCN1c2ccccc2C(C)(C)C12C=Cc1c(ccc(C)[n+]1C)O2
InChIInChI=1S/C27H37N2O/c1-6-7-8-9-10-13-20-29-23-15-12-11-14-22(23)26(3,4)27(29)19-18-24-25(30-27)17-16-21(2)28(24)5/h11-12,14-19H,6-10,13,20H2,1-5H3/q+1
InChIKeyXNABNZYQTOJXLA-UHFFFAOYSA-N
MW405.61 g/mol
LogP6.08
Rot. Bonds7

About 3,3,5',6'-tetramethyl-1-octylspiro[indole-2,2'-pyrano[3,2-b]pyridin-5-ium]

3,3,5',6'-tetramethyl-1-octylspiro[indole-2,2'-pyrano[3,2-b]pyridin-5-ium] (PubChem CID 177412428) has the molecular formula C27H37N2O+ and a molecular weight of 405.61 g/mol. Its IUPAC name is 3,3,5',6'-tetramethyl-1-octylspiro[indole-2,2'-pyrano[3,2-b]pyridin-5-ium].

Molecular Properties

Compound Name3,3,5',6'-tetramethyl-1-octylspiro[indole-2,2'-pyrano[3,2-b]pyridin-5-ium]
PubChem CID177412428
Molecular FormulaC27H37N2O+
Molecular Weight405.61 g/mol
Exact Mass405.29
IUPAC Name3,3,5',6'-tetramethyl-1-octylspiro[indole-2,2'-pyrano[3,2-b]pyridin-5-ium]
SMILESCCCCCCCCN1c2ccccc2C(C)(C)C12C=Cc1c(ccc(C)[n+]1C)O2
InChIInChI=1S/C27H37N2O/c1-6-7-8-9-10-13-20-29-23-15-12-11-14-22(23)26(3,4)27(29)19-18-24-25(30-27)17-16-21(2)28(24)5/h11-12,14-19H,6-10,13,20H2,1-5H3/q+1
InChIKeyXNABNZYQTOJXLA-UHFFFAOYSA-N
XLogP6.08
TPSA16.35 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds7
Heavy Atoms30
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500405.61
LogP ≤ 56.08
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'quaternary_nitrogen_1', 'substructure': 'N/A'}

Analyze 3,3,5',6'-tetramethyl-1-octylspiro[indole-2,2'-pyrano[3,2-b]pyridin-5-ium] with MolForge

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Related Compounds

(2S)-1'-dodecyl-N-hydroxy-3',3'-dimethylspiro[chromene-2,2'-indole]-6-amine oxide
CID 163125736
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CID 71340248
6-(3',3',6-trimethylspiro[chromene-2,2'-indole]-1'-yl)hexanoic acid
CID 18684288
1,3,3,5'-tetramethylspiro[indole-2,2'-pyrano[3,2-b]pyridin-5-ium]
CID 102430118
(2R)-1-hexadecyl-3,3-dimethylspiro[indole-2,3'-naphtho[2,3-f][1,4]benzoxazine]
CID 98326474
6-methoxy-3',3'-dimethyl-8-nitro-1'-octadecylspiro[chromene-2,2'-indole]
CID 11734641
5-[6-(dihydroxyamino)-3',3'-dimethylspiro[chromene-2,2'-indole]-1'-yl]pentanoic acid
CID 89247321
2-[(2S)-6-bromo-3',3'-dimethylspiro[chromene-2,2'-indole]-1'-yl]ethanol
CID 1100889
ethyl 5-(3',3'-dimethyl-6-nitrospiro[chromene-2,2'-indole]-1'-yl)pentanoate
CID 12039340
(2S)-1'-hexyl-3',3'-dimethyl-6-nitro-8-(pyridin-1-ium-1-ylmethyl)spiro[chromene-2,2'-indole]
CID 177468773
1'-hexadecyl-3',3'-dimethylspiro[[1,4]oxazino[2,3-f][1,10]phenanthroline-2,2'-indole]
CID 101120233
4-(3',3'-dimethyl-6-nitrospiro[chromene-2,2'-indole]-1'-yl)-N-propylbutanamide
CID 101206494

Frequently Asked Questions

What is the IUPAC name of 3,3,5',6'-tetramethyl-1-octylspiro[indole-2,2'-pyrano[3,2-b]pyridin-5-ium]?
The IUPAC name of 3,3,5',6'-tetramethyl-1-octylspiro[indole-2,2'-pyrano[3,2-b]pyridin-5-ium] (CID 177412428) is 3,3,5',6'-tetramethyl-1-octylspiro[indole-2,2'-pyrano[3,2-b]pyridin-5-ium].
What is the SMILES notation for 3,3,5',6'-tetramethyl-1-octylspiro[indole-2,2'-pyrano[3,2-b]pyridin-5-ium]?
The canonical SMILES for 3,3,5',6'-tetramethyl-1-octylspiro[indole-2,2'-pyrano[3,2-b]pyridin-5-ium] is CCCCCCCCN1c2ccccc2C(C)(C)C12C=Cc1c(ccc(C)[n+]1C)O2.
What is the InChIKey of 3,3,5',6'-tetramethyl-1-octylspiro[indole-2,2'-pyrano[3,2-b]pyridin-5-ium]?
The InChIKey is XNABNZYQTOJXLA-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H37N2O/c1-6-7-8-9-10-13-20-29-23-15-12-11-14-22(23)26(3,4)27(29)19-18-24-25(30-27)17-16-21(2)28(24)5/h11-12,14-19H,6-10,13,20H2,1-5H3/q+1.
What are the key properties of 3,3,5',6'-tetramethyl-1-octylspiro[indole-2,2'-pyrano[3,2-b]pyridin-5-ium]?
3,3,5',6'-tetramethyl-1-octylspiro[indole-2,2'-pyrano[3,2-b]pyridin-5-ium] has a molecular weight of 405.61 g/mol, XLogP of 6.08, 7 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 3,3,5',6'-tetramethyl-1-octylspiro[indole-2,2'-pyrano[3,2-b]pyridin-5-ium] is sourced from PubChem (CID 177412428), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).