3,11-diazoniaheptacyclo[8.6.6.62,9.03,8.011,16.017,22.023,28]octacosa-3,5,7,11,13,15,17(22),18,20,23(28),24,26-dodecaene-20,26-diamine

C26H22N4+2 — CID 102007408

IUPAC3,11-diazoniaheptacyclo[8.6.6.62,9.03,8.011,16.017,22.023,28]octacosa-3,5,7,11,13,15,17(22),18,20,23(28),24,26-dodecaene-20,26-diamine
SMILESNc1ccc2c(c1)C1C3c4ccc(N)cc4C(C2c2cccc[n+]21)[n+]1ccccc13
InChIInChI=1S/C26H22N4/c27-15-7-9-17-19(13-15)26-24-18-10-8-16(28)14-20(18)25(30-12-4-2-6-22(24)30)23(17)21-5-1-3-11-29(21)26/h1-14,23-26H,27-28H2/q+2
InChIKeyFIZDARRAWKCENM-UHFFFAOYSA-N
MW390.49 g/mol
LogP3.21
Rot. Bonds

About 3,11-diazoniaheptacyclo[8.6.6.62,9.03,8.011,16.017,22.023,28]octacosa-3,5,7,11,13,15,17(22),18,20,23(28),24,26-dodecaene-20,26-diamine

3,11-diazoniaheptacyclo[8.6.6.62,9.03,8.011,16.017,22.023,28]octacosa-3,5,7,11,13,15,17(22),18,20,23(28),24,26-dodecaene-20,26-diamine (PubChem CID 102007408) has the molecular formula C26H22N4+2 and a molecular weight of 390.49 g/mol. Its IUPAC name is 3,11-diazoniaheptacyclo[8.6.6.62,9.03,8.011,16.017,22.023,28]octacosa-3,5,7,11,13,15,17(22),18,20,23(28),24,26-dodecaene-20,26-diamine.

Molecular Properties

Compound Name3,11-diazoniaheptacyclo[8.6.6.62,9.03,8.011,16.017,22.023,28]octacosa-3,5,7,11,13,15,17(22),18,20,23(28),24,26-dodecaene-20,26-diamine
PubChem CID102007408
Molecular FormulaC26H22N4+2
Molecular Weight390.49 g/mol
Exact Mass390.18
IUPAC Name3,11-diazoniaheptacyclo[8.6.6.62,9.03,8.011,16.017,22.023,28]octacosa-3,5,7,11,13,15,17(22),18,20,23(28),24,26-dodecaene-20,26-diamine
SMILESNc1ccc2c(c1)C1C3c4ccc(N)cc4C(C2c2cccc[n+]21)[n+]1ccccc13
InChIInChI=1S/C26H22N4/c27-15-7-9-17-19(13-15)26-24-18-10-8-16(28)14-20(18)25(30-12-4-2-6-22(24)30)23(17)21-5-1-3-11-29(21)26/h1-14,23-26H,27-28H2/q+2
InChIKeyFIZDARRAWKCENM-UHFFFAOYSA-N
XLogP3.21
TPSA59.80 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500390.49
LogP ≤ 53.21
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

Analyze 3,11-diazoniaheptacyclo[8.6.6.62,9.03,8.011,16.017,22.023,28]octacosa-3,5,7,11,13,15,17(22),18,20,23(28),24,26-dodecaene-20,26-diamine with MolForge

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Related Compounds

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CID 102426830
(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
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CID 7935
dipropan-2-yl (15S,16S)-4-aminotetracyclo[6.6.2.02,7.09,14]hexadeca-2(7),3,5,9,11,13-hexaene-15,16-dicarboxylate
CID 101463484
3-N-[4-[4-[4-(N-(3-aminophenyl)anilino)phenyl]phenyl]phenyl]-3-N-phenylbenzene-1,3-diamine
CID 144768931
benzene-1,3-diamine;hydron
CID 174403382
benzene-1,3-diamine;zinc
CID 175999138
benzene-1,3-diamine;hydrate
CID 133188498
3-(4-aminophenyl)-N,N-diphenylaniline
CID 155173574
(15R,19S)-17-(3-aminophenyl)-17-azapentacyclo[6.6.5.02,7.09,14.015,19]nonadeca-2,4,6,9,11,13-hexaene-16,18-dione
CID 1102499
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Frequently Asked Questions

What is the IUPAC name of 3,11-diazoniaheptacyclo[8.6.6.62,9.03,8.011,16.017,22.023,28]octacosa-3,5,7,11,13,15,17(22),18,20,23(28),24,26-dodecaene-20,26-diamine?
The IUPAC name of 3,11-diazoniaheptacyclo[8.6.6.62,9.03,8.011,16.017,22.023,28]octacosa-3,5,7,11,13,15,17(22),18,20,23(28),24,26-dodecaene-20,26-diamine (CID 102007408) is 3,11-diazoniaheptacyclo[8.6.6.62,9.03,8.011,16.017,22.023,28]octacosa-3,5,7,11,13,15,17(22),18,20,23(28),24,26-dodecaene-20,26-diamine.
What is the SMILES notation for 3,11-diazoniaheptacyclo[8.6.6.62,9.03,8.011,16.017,22.023,28]octacosa-3,5,7,11,13,15,17(22),18,20,23(28),24,26-dodecaene-20,26-diamine?
The canonical SMILES for 3,11-diazoniaheptacyclo[8.6.6.62,9.03,8.011,16.017,22.023,28]octacosa-3,5,7,11,13,15,17(22),18,20,23(28),24,26-dodecaene-20,26-diamine is Nc1ccc2c(c1)C1C3c4ccc(N)cc4C(C2c2cccc[n+]21)[n+]1ccccc13.
What is the InChIKey of 3,11-diazoniaheptacyclo[8.6.6.62,9.03,8.011,16.017,22.023,28]octacosa-3,5,7,11,13,15,17(22),18,20,23(28),24,26-dodecaene-20,26-diamine?
The InChIKey is FIZDARRAWKCENM-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H22N4/c27-15-7-9-17-19(13-15)26-24-18-10-8-16(28)14-20(18)25(30-12-4-2-6-22(24)30)23(17)21-5-1-3-11-29(21)26/h1-14,23-26H,27-28H2/q+2.
What are the key properties of 3,11-diazoniaheptacyclo[8.6.6.62,9.03,8.011,16.017,22.023,28]octacosa-3,5,7,11,13,15,17(22),18,20,23(28),24,26-dodecaene-20,26-diamine?
3,11-diazoniaheptacyclo[8.6.6.62,9.03,8.011,16.017,22.023,28]octacosa-3,5,7,11,13,15,17(22),18,20,23(28),24,26-dodecaene-20,26-diamine has a molecular weight of 390.49 g/mol, XLogP of 3.21, 0 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 3,11-diazoniaheptacyclo[8.6.6.62,9.03,8.011,16.017,22.023,28]octacosa-3,5,7,11,13,15,17(22),18,20,23(28),24,26-dodecaene-20,26-diamine is sourced from PubChem (CID 102007408), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).