CID 123163434

C32H30N2O3 — CID 123163434

IUPAC—
SMILESO=C(O)c1ccccc1C1=c2[c-]c3c4c(c2Oc2c1cc1c5c2CCCN5CCC1)CCC[N+]=4CCC3
InChIInChI=1S/C32H30N2O3/c35-32(36)22-10-2-1-9-21(22)27-25-17-19-7-3-13-33-15-5-11-23(28(19)33)30(25)37-31-24-12-6-16-34-14-4-8-20(29(24)34)18-26(27)31/h1-2,9-10,17H,3-8,11-16H2,(H,35,36)
InChIKeyIIQIKKNZLLJWNB-UHFFFAOYSA-N
MW490.60 g/mol
LogP3.62
Rot. Bonds2

About CID 123163434

CID 123163434 (PubChem CID 123163434) has the molecular formula C32H30N2O3 and a molecular weight of 490.60 g/mol.

Molecular Properties

Compound NameCID 123163434
PubChem CID123163434
Molecular FormulaC32H30N2O3
Molecular Weight490.60 g/mol
Exact Mass490.23
IUPAC Name—
SMILESO=C(O)c1ccccc1C1=c2[c-]c3c4c(c2Oc2c1cc1c5c2CCCN5CCC1)CCC[N+]=4CCC3
InChIInChI=1S/C32H30N2O3/c35-32(36)22-10-2-1-9-21(22)27-25-17-19-7-3-13-33-15-5-11-23(28(19)33)30(25)37-31-24-12-6-16-34-14-4-8-20(29(24)34)18-26(27)31/h1-2,9-10,17H,3-8,11-16H2,(H,35,36)
InChIKeyIIQIKKNZLLJWNB-UHFFFAOYSA-N
XLogP3.62
TPSA52.78 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms37
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500490.60
LogP ≤ 53.62
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'anil_di_alk_B(251)', 'substructure': 'N/A'}, {'alert_name': 'Carbo_cation/anion', 'substructure': 'N/A'}, {'alert_name': 'quaternary_nitrogen_1', 'substructure': 'N/A'}

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Related Compounds

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
4-bromo-2-(3-oxa-25-aza-9-azoniaheptacyclo[18.8.1.15,9.02,18.04,16.025,29.014,30]triaconta-1(29),2(18),4,9(30),14,16,19-heptaen-17-yl)benzoic acid
CID 126753070
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)-4-propan-2-ylbenzoic acid
CID 153385246
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
methanesulfonate;methanesulfonyl chloride;16-phenyl-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 161044350
[9-(2-carboxyphenyl)-6-(diethylamino)xanthen-3-ylidene]-diethylazanium;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)benzoic acid
CID 157233214
CID 161408164
CID 161408164
1-azatricyclo[7.3.1.05,13]trideca-5,7,9(13)-trien-6-ol;2-cyanobenzoic acid;deuterium monohydride;methanesulfonate;methanesulfonic acid;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)benzonitrile
CID 158049217
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
4-(2,5-dioxopyrrolidin-1-yl)oxycarbonyl-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;5-(2,5-dioxopyrrolidin-1-yl)oxycarbonyl-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 131952920
2-[(7R,25S)-7,25-dihydroxy-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 153285004
[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

Frequently Asked Questions

What is the IUPAC name of CID 123163434?
The IUPAC name of CID 123163434 (CID 123163434) is not available.
What is the SMILES notation for CID 123163434?
The canonical SMILES for CID 123163434 is O=C(O)c1ccccc1C1=c2[c-]c3c4c(c2Oc2c1cc1c5c2CCCN5CCC1)CCC[N+]=4CCC3.
What is the InChIKey of CID 123163434?
The InChIKey is IIQIKKNZLLJWNB-UHFFFAOYSA-N. The full InChI is InChI=1S/C32H30N2O3/c35-32(36)22-10-2-1-9-21(22)27-25-17-19-7-3-13-33-15-5-11-23(28(19)33)30(25)37-31-24-12-6-16-34-14-4-8-20(29(24)34)18-26(27)31/h1-2,9-10,17H,3-8,11-16H2,(H,35,36).
What are the key properties of CID 123163434?
CID 123163434 has a molecular weight of 490.60 g/mol, XLogP of 3.62, 2 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for CID 123163434 is sourced from PubChem (CID 123163434), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).