10-ethyl-10-[4-(10-ethyl-5,5-dimethyl-3-oxa-11-azoniapentacyclo[9.6.2.02,6.08,18.015,19]nonadeca-1(18),2(6),7,11,13,15(19),16-heptaen-10-yl)butyl]spiro[3-oxa-11-azoniapentacyclo[9.6.2.02,6.08,18.015,19]nonadeca-1(18),2(6),7,11,13,15(19),16-heptaene-5,1'-cyclopentane]

C48H52N2O2+2 — CID 123970582

IUPAC10-ethyl-10-[4-(10-ethyl-5,5-dimethyl-3-oxa-11-azoniapentacyclo[9.6.2.02,6.08,18.015,19]nonadeca-1(18),2(6),7,11,13,15(19),16-heptaen-10-yl)butyl]spiro[3-oxa-11-azoniapentacyclo[9.6.2.02,6.08,18.015,19]nonadeca-1(18),2(6),7,11,13,15(19),16-heptaene-5,1'-cyclopentane]
SMILESCCC1(CCCCC2(CC)Cc3cc4c(c5ccc6ccc[n+]2c6c35)OCC42CCCC2)Cc2cc3c(c4ccc5ccc[n+]1c5c24)OCC3(C)C
InChIInChI=1S/C48H52N2O2/c1-5-47(27-33-25-37-43(51-29-45(37,3)4)35-17-15-31-13-11-23-49(47)41(31)39(33)35)21-9-10-22-48(6-2)28-34-26-38-44(52-30-46(38)19-7-8-20-46)36-18-16-32-14-12-24-50(48)42(32)40(34)36/h11-18,23-26H,5-10,19-22,27-30H2,1-4H3/q+2
InChIKeyLSMFLXXXOSBUCP-UHFFFAOYSA-N
MW688.96 g/mol
LogP10.33
Rot. Bonds7

About 10-ethyl-10-[4-(10-ethyl-5,5-dimethyl-3-oxa-11-azoniapentacyclo[9.6.2.02,6.08,18.015,19]nonadeca-1(18),2(6),7,11,13,15(19),16-heptaen-10-yl)butyl]spiro[3-oxa-11-azoniapentacyclo[9.6.2.02,6.08,18.015,19]nonadeca-1(18),2(6),7,11,13,15(19),16-heptaene-5,1'-cyclopentane]

10-ethyl-10-[4-(10-ethyl-5,5-dimethyl-3-oxa-11-azoniapentacyclo[9.6.2.02,6.08,18.015,19]nonadeca-1(18),2(6),7,11,13,15(19),16-heptaen-10-yl)butyl]spiro[3-oxa-11-azoniapentacyclo[9.6.2.02,6.08,18.015,19]nonadeca-1(18),2(6),7,11,13,15(19),16-heptaene-5,1'-cyclopentane] (PubChem CID 123970582) has the molecular formula C48H52N2O2+2 and a molecular weight of 688.96 g/mol. Its IUPAC name is 10-ethyl-10-[4-(10-ethyl-5,5-dimethyl-3-oxa-11-azoniapentacyclo[9.6.2.02,6.08,18.015,19]nonadeca-1(18),2(6),7,11,13,15(19),16-heptaen-10-yl)butyl]spiro[3-oxa-11-azoniapentacyclo[9.6.2.02,6.08,18.015,19]nonadeca-1(18),2(6),7,11,13,15(19),16-heptaene-5,1'-cyclopentane].

Molecular Properties

Compound Name10-ethyl-10-[4-(10-ethyl-5,5-dimethyl-3-oxa-11-azoniapentacyclo[9.6.2.02,6.08,18.015,19]nonadeca-1(18),2(6),7,11,13,15(19),16-heptaen-10-yl)butyl]spiro[3-oxa-11-azoniapentacyclo[9.6.2.02,6.08,18.015,19]nonadeca-1(18),2(6),7,11,13,15(19),16-heptaene-5,1'-cyclopentane]
PubChem CID123970582
Molecular FormulaC48H52N2O2+2
Molecular Weight688.96 g/mol
Exact Mass688.40
IUPAC Name10-ethyl-10-[4-(10-ethyl-5,5-dimethyl-3-oxa-11-azoniapentacyclo[9.6.2.02,6.08,18.015,19]nonadeca-1(18),2(6),7,11,13,15(19),16-heptaen-10-yl)butyl]spiro[3-oxa-11-azoniapentacyclo[9.6.2.02,6.08,18.015,19]nonadeca-1(18),2(6),7,11,13,15(19),16-heptaene-5,1'-cyclopentane]
SMILESCCC1(CCCCC2(CC)Cc3cc4c(c5ccc6ccc[n+]2c6c35)OCC42CCCC2)Cc2cc3c(c4ccc5ccc[n+]1c5c24)OCC3(C)C
InChIInChI=1S/C48H52N2O2/c1-5-47(27-33-25-37-43(51-29-45(37,3)4)35-17-15-31-13-11-23-49(47)41(31)39(33)35)21-9-10-22-48(6-2)28-34-26-38-44(52-30-46(38)19-7-8-20-46)36-18-16-32-14-12-24-50(48)42(32)40(34)36/h11-18,23-26H,5-10,19-22,27-30H2,1-4H3/q+2
InChIKeyLSMFLXXXOSBUCP-UHFFFAOYSA-N
XLogP10.33
TPSA26.22 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds7
Heavy Atoms52
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500688.96
LogP ≤ 510.33
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'Polycyclic_aromatic_hydrocarbon_3', 'substructure': 'N/A'}, {'alert_name': 'quaternary_nitrogen_1', 'substructure': 'N/A'}

Analyze 10-ethyl-10-[4-(10-ethyl-5,5-dimethyl-3-oxa-11-azoniapentacyclo[9.6.2.02,6.08,18.015,19]nonadeca-1(18),2(6),7,11,13,15(19),16-heptaen-10-yl)butyl]spiro[3-oxa-11-azoniapentacyclo[9.6.2.02,6.08,18.015,19]nonadeca-1(18),2(6),7,11,13,15(19),16-heptaene-5,1'-cyclopentane] with MolForge

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Frequently Asked Questions

What is the IUPAC name of 10-ethyl-10-[4-(10-ethyl-5,5-dimethyl-3-oxa-11-azoniapentacyclo[9.6.2.02,6.08,18.015,19]nonadeca-1(18),2(6),7,11,13,15(19),16-heptaen-10-yl)butyl]spiro[3-oxa-11-azoniapentacyclo[9.6.2.02,6.08,18.015,19]nonadeca-1(18),2(6),7,11,13,15(19),16-heptaene-5,1'-cyclopentane]?
The IUPAC name of 10-ethyl-10-[4-(10-ethyl-5,5-dimethyl-3-oxa-11-azoniapentacyclo[9.6.2.02,6.08,18.015,19]nonadeca-1(18),2(6),7,11,13,15(19),16-heptaen-10-yl)butyl]spiro[3-oxa-11-azoniapentacyclo[9.6.2.02,6.08,18.015,19]nonadeca-1(18),2(6),7,11,13,15(19),16-heptaene-5,1'-cyclopentane] (CID 123970582) is 10-ethyl-10-[4-(10-ethyl-5,5-dimethyl-3-oxa-11-azoniapentacyclo[9.6.2.02,6.08,18.015,19]nonadeca-1(18),2(6),7,11,13,15(19),16-heptaen-10-yl)butyl]spiro[3-oxa-11-azoniapentacyclo[9.6.2.02,6.08,18.015,19]nonadeca-1(18),2(6),7,11,13,15(19),16-heptaene-5,1'-cyclopentane].
What is the SMILES notation for 10-ethyl-10-[4-(10-ethyl-5,5-dimethyl-3-oxa-11-azoniapentacyclo[9.6.2.02,6.08,18.015,19]nonadeca-1(18),2(6),7,11,13,15(19),16-heptaen-10-yl)butyl]spiro[3-oxa-11-azoniapentacyclo[9.6.2.02,6.08,18.015,19]nonadeca-1(18),2(6),7,11,13,15(19),16-heptaene-5,1'-cyclopentane]?
The canonical SMILES for 10-ethyl-10-[4-(10-ethyl-5,5-dimethyl-3-oxa-11-azoniapentacyclo[9.6.2.02,6.08,18.015,19]nonadeca-1(18),2(6),7,11,13,15(19),16-heptaen-10-yl)butyl]spiro[3-oxa-11-azoniapentacyclo[9.6.2.02,6.08,18.015,19]nonadeca-1(18),2(6),7,11,13,15(19),16-heptaene-5,1'-cyclopentane] is CCC1(CCCCC2(CC)Cc3cc4c(c5ccc6ccc[n+]2c6c35)OCC42CCCC2)Cc2cc3c(c4ccc5ccc[n+]1c5c24)OCC3(C)C.
What is the InChIKey of 10-ethyl-10-[4-(10-ethyl-5,5-dimethyl-3-oxa-11-azoniapentacyclo[9.6.2.02,6.08,18.015,19]nonadeca-1(18),2(6),7,11,13,15(19),16-heptaen-10-yl)butyl]spiro[3-oxa-11-azoniapentacyclo[9.6.2.02,6.08,18.015,19]nonadeca-1(18),2(6),7,11,13,15(19),16-heptaene-5,1'-cyclopentane]?
The InChIKey is LSMFLXXXOSBUCP-UHFFFAOYSA-N. The full InChI is InChI=1S/C48H52N2O2/c1-5-47(27-33-25-37-43(51-29-45(37,3)4)35-17-15-31-13-11-23-49(47)41(31)39(33)35)21-9-10-22-48(6-2)28-34-26-38-44(52-30-46(38)19-7-8-20-46)36-18-16-32-14-12-24-50(48)42(32)40(34)36/h11-18,23-26H,5-10,19-22,27-30H2,1-4H3/q+2.
What are the key properties of 10-ethyl-10-[4-(10-ethyl-5,5-dimethyl-3-oxa-11-azoniapentacyclo[9.6.2.02,6.08,18.015,19]nonadeca-1(18),2(6),7,11,13,15(19),16-heptaen-10-yl)butyl]spiro[3-oxa-11-azoniapentacyclo[9.6.2.02,6.08,18.015,19]nonadeca-1(18),2(6),7,11,13,15(19),16-heptaene-5,1'-cyclopentane]?
10-ethyl-10-[4-(10-ethyl-5,5-dimethyl-3-oxa-11-azoniapentacyclo[9.6.2.02,6.08,18.015,19]nonadeca-1(18),2(6),7,11,13,15(19),16-heptaen-10-yl)butyl]spiro[3-oxa-11-azoniapentacyclo[9.6.2.02,6.08,18.015,19]nonadeca-1(18),2(6),7,11,13,15(19),16-heptaene-5,1'-cyclopentane] has a molecular weight of 688.96 g/mol, XLogP of 10.33, 7 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 10-ethyl-10-[4-(10-ethyl-5,5-dimethyl-3-oxa-11-azoniapentacyclo[9.6.2.02,6.08,18.015,19]nonadeca-1(18),2(6),7,11,13,15(19),16-heptaen-10-yl)butyl]spiro[3-oxa-11-azoniapentacyclo[9.6.2.02,6.08,18.015,19]nonadeca-1(18),2(6),7,11,13,15(19),16-heptaene-5,1'-cyclopentane] is sourced from PubChem (CID 123970582), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).