(1S,2R,9R,10S)-3,16-diazoniaheptacyclo[8.6.6.62,9.03,8.011,16.017,22.023,28]octacosa-3,5,7,11,13,15,17,19,21,23,25,27-dodecaene

C26H20N2+2 — CID 102426830

IUPAC(1S,2R,9R,10S)-3,16-diazoniaheptacyclo[8.6.6.62,9.03,8.011,16.017,22.023,28]octacosa-3,5,7,11,13,15,17,19,21,23,25,27-dodecaene
SMILESc1ccc2c(c1)[C@@H]1c3cccc[n+]3[C@H]2[C@@H]2c3ccccc3[C@H]1c1cccc[n+]12
InChIInChI=1S/C26H20N2/c1-3-11-19-17(9-1)23-21-13-5-7-15-27(21)25(19)26-20-12-4-2-10-18(20)24(23)22-14-6-8-16-28(22)26/h1-16,23-26H/q+2/t23-,24+,25-,26+
InChIKeyMTMLLHNVQUIXJW-POYMRFPPSA-N
MW360.46 g/mol
LogP4.04
Rot. Bonds

About (1S,2R,9R,10S)-3,16-diazoniaheptacyclo[8.6.6.62,9.03,8.011,16.017,22.023,28]octacosa-3,5,7,11,13,15,17,19,21,23,25,27-dodecaene

(1S,2R,9R,10S)-3,16-diazoniaheptacyclo[8.6.6.62,9.03,8.011,16.017,22.023,28]octacosa-3,5,7,11,13,15,17,19,21,23,25,27-dodecaene (PubChem CID 102426830) has the molecular formula C26H20N2+2 and a molecular weight of 360.46 g/mol. Its IUPAC name is (1S,2R,9R,10S)-3,16-diazoniaheptacyclo[8.6.6.62,9.03,8.011,16.017,22.023,28]octacosa-3,5,7,11,13,15,17,19,21,23,25,27-dodecaene.

Molecular Properties

Compound Name(1S,2R,9R,10S)-3,16-diazoniaheptacyclo[8.6.6.62,9.03,8.011,16.017,22.023,28]octacosa-3,5,7,11,13,15,17,19,21,23,25,27-dodecaene
PubChem CID102426830
Molecular FormulaC26H20N2+2
Molecular Weight360.46 g/mol
Exact Mass360.16
IUPAC Name(1S,2R,9R,10S)-3,16-diazoniaheptacyclo[8.6.6.62,9.03,8.011,16.017,22.023,28]octacosa-3,5,7,11,13,15,17,19,21,23,25,27-dodecaene
SMILESc1ccc2c(c1)[C@@H]1c3cccc[n+]3[C@H]2[C@@H]2c3ccccc3[C@H]1c1cccc[n+]12
InChIInChI=1S/C26H20N2/c1-3-11-19-17(9-1)23-21-13-5-7-15-27(21)25(19)26-20-12-4-2-10-18(20)24(23)22-14-6-8-16-28(22)26/h1-16,23-26H/q+2/t23-,24+,25-,26+
InChIKeyMTMLLHNVQUIXJW-POYMRFPPSA-N
XLogP4.04
TPSA7.76 Ų
H-Bond Donors
H-Bond Acceptors
Rotatable Bonds
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500360.46
LogP ≤ 54.04
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 100

Computed Properties (RDKit)

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

Analyze (1S,2R,9R,10S)-3,16-diazoniaheptacyclo[8.6.6.62,9.03,8.011,16.017,22.023,28]octacosa-3,5,7,11,13,15,17,19,21,23,25,27-dodecaene with MolForge

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Related Compounds

(1S,2S,9S,10S)-3,11-diazoniaheptacyclo[8.6.6.62,9.03,8.011,16.017,22.023,28]octacosa-3,5,7,11,13,15,17,19,21,23,25,27-dodecaene
CID 102426832
[4-[(1R,8R,15R,19R)-16,18-dioxo-17-aza-2-azoniapentacyclo[6.6.5.02,7.09,14.015,19]nonadeca-2,4,6,9,11,13-hexaen-17-yl]phenyl] acetate
CID 98509639
(1R,8S,15S,19R)-2-azoniapentacyclo[6.6.5.02,7.09,14.015,19]nonadeca-2,4,6,9(14),10,12,16-heptaen-11-amine bromide
CID 10315242
pentacyclo[6.6.4.215,18.02,7.09,14]icosa-2,4,6,9,11,13,16,19-octaene
CID 12885776
(2R,16R)-pentacyclo[7.7.0.02,16.03,8.010,15]hexadeca-3,5,7,10,12,14-hexaene
CID 98514230
(2R,4R,13R,15R)-nonacyclo[14.6.6.65,12.02,15.04,13.06,11.017,22.023,28.029,34]tetratriaconta-6,8,10,17,19,21,23,25,27,29,31,33-dodecaene-3,14-dione
CID 99943945
heptacyclo[16.6.0.02,9.03,8.010,17.011,16.019,24]tetracosa-3,5,7,11,13,15,19,21,23-nonaene
CID 101073246
(2S,3R,4R,6S)-tetracyclo[5.4.0.02,4.03,6]undeca-1(11),7,9-trien-5-one
CID 177498754
(1R,8R,15S,16S)-4,5-dimethyltetracyclo[6.6.2.02,7.09,14]hexadeca-2(7),3,5,9,11,13-hexaene-15,16-diol
CID 129387695
5a,11,11a,12-tetrahydroindolizino[2,3-b]indolizine-5,6-diium
CID 143965804
(1R,8R)-16,16-bis(4-chlorophenyl)-2-azoniatetracyclo[6.6.2.02,7.09,14]hexadeca-2,4,6,9,11,13-hexaene
CID 10099610
(15S,17R)-15,17-dimethyltetracyclo[6.6.3.02,7.09,14]heptadeca-2,4,6,9,11,13-hexaen-16-ol
CID 10515770

Frequently Asked Questions

What is the IUPAC name of (1S,2R,9R,10S)-3,16-diazoniaheptacyclo[8.6.6.62,9.03,8.011,16.017,22.023,28]octacosa-3,5,7,11,13,15,17,19,21,23,25,27-dodecaene?
The IUPAC name of (1S,2R,9R,10S)-3,16-diazoniaheptacyclo[8.6.6.62,9.03,8.011,16.017,22.023,28]octacosa-3,5,7,11,13,15,17,19,21,23,25,27-dodecaene (CID 102426830) is (1S,2R,9R,10S)-3,16-diazoniaheptacyclo[8.6.6.62,9.03,8.011,16.017,22.023,28]octacosa-3,5,7,11,13,15,17,19,21,23,25,27-dodecaene.
What is the SMILES notation for (1S,2R,9R,10S)-3,16-diazoniaheptacyclo[8.6.6.62,9.03,8.011,16.017,22.023,28]octacosa-3,5,7,11,13,15,17,19,21,23,25,27-dodecaene?
The canonical SMILES for (1S,2R,9R,10S)-3,16-diazoniaheptacyclo[8.6.6.62,9.03,8.011,16.017,22.023,28]octacosa-3,5,7,11,13,15,17,19,21,23,25,27-dodecaene is c1ccc2c(c1)[C@@H]1c3cccc[n+]3[C@H]2[C@@H]2c3ccccc3[C@H]1c1cccc[n+]12.
What is the InChIKey of (1S,2R,9R,10S)-3,16-diazoniaheptacyclo[8.6.6.62,9.03,8.011,16.017,22.023,28]octacosa-3,5,7,11,13,15,17,19,21,23,25,27-dodecaene?
The InChIKey is MTMLLHNVQUIXJW-POYMRFPPSA-N. The full InChI is InChI=1S/C26H20N2/c1-3-11-19-17(9-1)23-21-13-5-7-15-27(21)25(19)26-20-12-4-2-10-18(20)24(23)22-14-6-8-16-28(22)26/h1-16,23-26H/q+2/t23-,24+,25-,26+.
What are the key properties of (1S,2R,9R,10S)-3,16-diazoniaheptacyclo[8.6.6.62,9.03,8.011,16.017,22.023,28]octacosa-3,5,7,11,13,15,17,19,21,23,25,27-dodecaene?
(1S,2R,9R,10S)-3,16-diazoniaheptacyclo[8.6.6.62,9.03,8.011,16.017,22.023,28]octacosa-3,5,7,11,13,15,17,19,21,23,25,27-dodecaene has a molecular weight of 360.46 g/mol, XLogP of 4.04, 0 rotatable bonds, 0 hydrogen bond donors, and 0 hydrogen bond acceptors.
Where does this data come from?
All data for (1S,2R,9R,10S)-3,16-diazoniaheptacyclo[8.6.6.62,9.03,8.011,16.017,22.023,28]octacosa-3,5,7,11,13,15,17,19,21,23,25,27-dodecaene is sourced from PubChem (CID 102426830), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).