2-(6-hydroxy-1-azatricyclo[7.3.1.05,13]trideca-5(13),6,8-trien-7-yl)-4-(6-hydroxy-1-azoniatricyclo[7.3.1.05,13]trideca-1(13),5,8-trien-7-ylidene)cyclobutane-1,3-dione

C28H29N2O4+ — CID 123962774

IUPAC2-(6-hydroxy-1-azatricyclo[7.3.1.05,13]trideca-5(13),6,8-trien-7-yl)-4-(6-hydroxy-1-azoniatricyclo[7.3.1.05,13]trideca-1(13),5,8-trien-7-ylidene)cyclobutane-1,3-dione
SMILESO=C1C(=c2cc3c4c(c2O)CCC[N+]=4CCC3)C(=O)C1c1cc2c3c(c1O)CCCN3CCC2
InChIInChI=1S/C28H28N2O4/c31-25-17-7-3-11-29-9-1-5-15(23(17)29)13-19(25)21-27(33)22(28(21)34)20-14-16-6-2-10-30-12-4-8-18(24(16)30)26(20)32/h13-14,21,31H,1-12H2/p+1/b22-20-
InChIKeyDAXXKLPGKNBLGR-XDOYNYLZSA-O
MW457.55 g/mol
LogP1.27
Rot. Bonds1

About 2-(6-hydroxy-1-azatricyclo[7.3.1.05,13]trideca-5(13),6,8-trien-7-yl)-4-(6-hydroxy-1-azoniatricyclo[7.3.1.05,13]trideca-1(13),5,8-trien-7-ylidene)cyclobutane-1,3-dione

2-(6-hydroxy-1-azatricyclo[7.3.1.05,13]trideca-5(13),6,8-trien-7-yl)-4-(6-hydroxy-1-azoniatricyclo[7.3.1.05,13]trideca-1(13),5,8-trien-7-ylidene)cyclobutane-1,3-dione (PubChem CID 123962774) has the molecular formula C28H29N2O4+ and a molecular weight of 457.55 g/mol. Its IUPAC name is 2-(6-hydroxy-1-azatricyclo[7.3.1.05,13]trideca-5(13),6,8-trien-7-yl)-4-(6-hydroxy-1-azoniatricyclo[7.3.1.05,13]trideca-1(13),5,8-trien-7-ylidene)cyclobutane-1,3-dione.

Molecular Properties

Compound Name2-(6-hydroxy-1-azatricyclo[7.3.1.05,13]trideca-5(13),6,8-trien-7-yl)-4-(6-hydroxy-1-azoniatricyclo[7.3.1.05,13]trideca-1(13),5,8-trien-7-ylidene)cyclobutane-1,3-dione
PubChem CID123962774
Molecular FormulaC28H29N2O4+
Molecular Weight457.55 g/mol
Exact Mass457.21
IUPAC Name2-(6-hydroxy-1-azatricyclo[7.3.1.05,13]trideca-5(13),6,8-trien-7-yl)-4-(6-hydroxy-1-azoniatricyclo[7.3.1.05,13]trideca-1(13),5,8-trien-7-ylidene)cyclobutane-1,3-dione
SMILESO=C1C(=c2cc3c4c(c2O)CCC[N+]=4CCC3)C(=O)C1c1cc2c3c(c1O)CCCN3CCC2
InChIInChI=1S/C28H28N2O4/c31-25-17-7-3-11-29-9-1-5-15(23(17)29)13-19(25)21-27(33)22(28(21)34)20-14-16-6-2-10-30-12-4-8-18(24(16)30)26(20)32/h13-14,21,31H,1-12H2/p+1/b22-20-
InChIKeyDAXXKLPGKNBLGR-XDOYNYLZSA-O
XLogP1.27
TPSA80.85 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds1
Heavy Atoms34
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500457.55
LogP ≤ 51.27
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'beta-keto/anhydride', 'substructure': 'N/A'}, {'alert_name': 'quaternary_nitrogen_1', 'substructure': 'N/A'}

Analyze 2-(6-hydroxy-1-azatricyclo[7.3.1.05,13]trideca-5(13),6,8-trien-7-yl)-4-(6-hydroxy-1-azoniatricyclo[7.3.1.05,13]trideca-1(13),5,8-trien-7-ylidene)cyclobutane-1,3-dione with MolForge

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Related Compounds

4-hydroxy-5-(6-hydroxy-1-azatricyclo[7.3.1.05,13]trideca-5(13),6,8-trien-7-yl)-2-(6-hydroxy-1-azoniatricyclo[7.3.1.05,13]trideca-1(13),5,8-trien-7-ylidene)cyclopentane-1,3-dione
CID 91478717
4-(3-oxa-23-aza-9-azoniaheptacyclo[17.7.1.15,9.02,17.04,15.023,27.013,28]octacosa-1(27),2(17),4,9(28),13,15,18-heptaen-16-yl)benzoic acid chloride
CID 162309392
ethane;16-methyl-23-aza-9-azoniaheptacyclo[17.7.1.15,9.02,17.04,15.023,27.013,28]octacosa-1(27),2(17),4,9(28),13,15,18-heptaene
CID 170700573
16-phenyl-3-selena-23-aza-9-azoniaheptacyclo[17.7.1.15,9.02,17.04,15.023,27.013,28]octacosa-1(27),2(17),4,9(28),13,15,18-heptaene
CID 122209015
16-propan-2-yl-3-oxa-23-aza-9-azoniaheptacyclo[17.7.1.15,9.02,17.04,15.023,27.013,28]octacosa-1(27),2(17),4,9(28),13,15,18-heptaene
CID 123260412
2-(3-oxa-23-aza-9-azoniaheptacyclo[17.7.1.15,9.02,17.04,15.023,27.013,28]octacosa-1(27),2(17),4,9(28),13,15,18-heptaen-16-yl)benzoate;perchloric acid
CID 170845438
methyl 4-methyl-2-(3-oxa-23-aza-9-azoniaheptacyclo[17.7.1.15,9.02,17.04,15.023,27.013,28]octacosa-1(27),2(17),4,9(28),13,15,18-heptaen-16-yl)benzoate
CID 129129728
piperidin-1-yl-[5-(3-selena-23-aza-9-azoniaheptacyclo[17.7.1.15,9.02,17.04,15.023,27.013,28]octacosa-1(27),2(17),4,9(28),13,15,18-heptaen-16-yl)thiophen-2-yl]methanone chloride
CID 122182492
[4-[4-(3-oxa-23-aza-9-azoniaheptacyclo[17.7.1.15,9.02,17.04,15.023,27.013,28]octacosa-1(27),2(17),4,9(28),13,15,18-heptaen-16-yl)phenyl]phenyl]methanamine
CID 53467595
3-chlorosulfonyl-4-(3-oxa-23-aza-9-azoniaheptacyclo[17.7.1.15,9.02,17.04,15.023,27.013,28]octacosa-1(27),2(17),4,9(28),13,15,18-heptaen-16-yl)benzenesulfonic acid
CID 12065190
5-methyl-2-[4-(3-oxa-23-aza-9-azoniaheptacyclo[17.7.1.15,9.02,17.04,15.023,27.013,28]octacosa-1(27),2(17),4,9(28),13,15,18-heptaen-16-yl)phenyl]aniline;2,2,2-trifluoroacetate
CID 162307931
N-(2-aminoethyl)-3-(3-oxa-23-aza-9-azoniaheptacyclo[17.7.1.15,9.02,17.04,15.023,27.013,28]octacosa-1(27),2(17),4,9(28),13,15,18-heptaen-16-yl)benzenecarboximidate
CID 53467155

Frequently Asked Questions

What is the IUPAC name of 2-(6-hydroxy-1-azatricyclo[7.3.1.05,13]trideca-5(13),6,8-trien-7-yl)-4-(6-hydroxy-1-azoniatricyclo[7.3.1.05,13]trideca-1(13),5,8-trien-7-ylidene)cyclobutane-1,3-dione?
The IUPAC name of 2-(6-hydroxy-1-azatricyclo[7.3.1.05,13]trideca-5(13),6,8-trien-7-yl)-4-(6-hydroxy-1-azoniatricyclo[7.3.1.05,13]trideca-1(13),5,8-trien-7-ylidene)cyclobutane-1,3-dione (CID 123962774) is 2-(6-hydroxy-1-azatricyclo[7.3.1.05,13]trideca-5(13),6,8-trien-7-yl)-4-(6-hydroxy-1-azoniatricyclo[7.3.1.05,13]trideca-1(13),5,8-trien-7-ylidene)cyclobutane-1,3-dione.
What is the SMILES notation for 2-(6-hydroxy-1-azatricyclo[7.3.1.05,13]trideca-5(13),6,8-trien-7-yl)-4-(6-hydroxy-1-azoniatricyclo[7.3.1.05,13]trideca-1(13),5,8-trien-7-ylidene)cyclobutane-1,3-dione?
The canonical SMILES for 2-(6-hydroxy-1-azatricyclo[7.3.1.05,13]trideca-5(13),6,8-trien-7-yl)-4-(6-hydroxy-1-azoniatricyclo[7.3.1.05,13]trideca-1(13),5,8-trien-7-ylidene)cyclobutane-1,3-dione is O=C1C(=c2cc3c4c(c2O)CCC[N+]=4CCC3)C(=O)C1c1cc2c3c(c1O)CCCN3CCC2.
What is the InChIKey of 2-(6-hydroxy-1-azatricyclo[7.3.1.05,13]trideca-5(13),6,8-trien-7-yl)-4-(6-hydroxy-1-azoniatricyclo[7.3.1.05,13]trideca-1(13),5,8-trien-7-ylidene)cyclobutane-1,3-dione?
The InChIKey is DAXXKLPGKNBLGR-XDOYNYLZSA-O. The full InChI is InChI=1S/C28H28N2O4/c31-25-17-7-3-11-29-9-1-5-15(23(17)29)13-19(25)21-27(33)22(28(21)34)20-14-16-6-2-10-30-12-4-8-18(24(16)30)26(20)32/h13-14,21,31H,1-12H2/p+1/b22-20-.
What are the key properties of 2-(6-hydroxy-1-azatricyclo[7.3.1.05,13]trideca-5(13),6,8-trien-7-yl)-4-(6-hydroxy-1-azoniatricyclo[7.3.1.05,13]trideca-1(13),5,8-trien-7-ylidene)cyclobutane-1,3-dione?
2-(6-hydroxy-1-azatricyclo[7.3.1.05,13]trideca-5(13),6,8-trien-7-yl)-4-(6-hydroxy-1-azoniatricyclo[7.3.1.05,13]trideca-1(13),5,8-trien-7-ylidene)cyclobutane-1,3-dione has a molecular weight of 457.55 g/mol, XLogP of 1.27, 1 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(6-hydroxy-1-azatricyclo[7.3.1.05,13]trideca-5(13),6,8-trien-7-yl)-4-(6-hydroxy-1-azoniatricyclo[7.3.1.05,13]trideca-1(13),5,8-trien-7-ylidene)cyclobutane-1,3-dione is sourced from PubChem (CID 123962774), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).