N-[(12R)-11-methylspiro[3,5-dioxa-11-azoniatetracyclo[6.6.1.02,6.012,15]pentadeca-1(15),2(6),7-triene-14,4'-cyclohexane]-1'-ylidene]hydroxylamine

C18H23N2O3+ — CID 6947462

IUPACN-[(12R)-11-methylspiro[3,5-dioxa-11-azoniatetracyclo[6.6.1.02,6.012,15]pentadeca-1(15),2(6),7-triene-14,4'-cyclohexane]-1'-ylidene]hydroxylamine
SMILESC[NH+]1CCc2cc3c(c4c2[C@H]1CC41CCC(=NO)CC1)OCO3
InChIInChI=1S/C18H22N2O3/c1-20-7-4-11-8-14-17(23-10-22-14)16-15(11)13(20)9-18(16)5-2-12(19-21)3-6-18/h8,13,21H,2-7,9-10H2,1H3/p+1/b19-12-/t13-,18?/m1/s1
InChIKeyQSAYUFLRSCGDQM-RUJRJSPCSA-O
MW315.39 g/mol
LogP1.57
Rot. Bonds

About N-[(12R)-11-methylspiro[3,5-dioxa-11-azoniatetracyclo[6.6.1.02,6.012,15]pentadeca-1(15),2(6),7-triene-14,4'-cyclohexane]-1'-ylidene]hydroxylamine

N-[(12R)-11-methylspiro[3,5-dioxa-11-azoniatetracyclo[6.6.1.02,6.012,15]pentadeca-1(15),2(6),7-triene-14,4'-cyclohexane]-1'-ylidene]hydroxylamine (PubChem CID 6947462) has the molecular formula C18H23N2O3+ and a molecular weight of 315.39 g/mol. Its IUPAC name is N-[(12R)-11-methylspiro[3,5-dioxa-11-azoniatetracyclo[6.6.1.02,6.012,15]pentadeca-1(15),2(6),7-triene-14,4'-cyclohexane]-1'-ylidene]hydroxylamine.

Molecular Properties

Compound NameN-[(12R)-11-methylspiro[3,5-dioxa-11-azoniatetracyclo[6.6.1.02,6.012,15]pentadeca-1(15),2(6),7-triene-14,4'-cyclohexane]-1'-ylidene]hydroxylamine
PubChem CID6947462
Molecular FormulaC18H23N2O3+
Molecular Weight315.39 g/mol
Exact Mass315.17
IUPAC NameN-[(12R)-11-methylspiro[3,5-dioxa-11-azoniatetracyclo[6.6.1.02,6.012,15]pentadeca-1(15),2(6),7-triene-14,4'-cyclohexane]-1'-ylidene]hydroxylamine
SMILESC[NH+]1CCc2cc3c(c4c2[C@H]1CC41CCC(=NO)CC1)OCO3
InChIInChI=1S/C18H22N2O3/c1-20-7-4-11-8-14-17(23-10-22-14)16-15(11)13(20)9-18(16)5-2-12(19-21)3-6-18/h8,13,21H,2-7,9-10H2,1H3/p+1/b19-12-/t13-,18?/m1/s1
InChIKeyQSAYUFLRSCGDQM-RUJRJSPCSA-O
XLogP1.57
TPSA55.49 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500315.39
LogP ≤ 51.57
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'oxime_1', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

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Related Compounds

N-[(12R)-11-methylspiro[3,5-dioxa-11-azatetracyclo[6.6.1.02,6.012,15]pentadeca-1(15),2(6),7-triene-14,4'-cyclohexane]-1'-ylidene]hydroxylamine
CID 825023
(12S)-spiro[3,5-dioxa-11-azatetracyclo[6.6.1.02,6.012,15]pentadeca-1(15),2(6),7-triene-14,4'-cyclohexane]-1'-ol
CID 162876092
(12R)-16,17-dimethoxy-11-methyl-3,5-dioxa-11-azoniapentacyclo[10.7.1.02,6.08,20.014,19]icosa-1(20),2(6),7,14,16,18-hexaene
CID 86308182
(12R)-17-methoxy-11-methyl-3,5-dioxa-11-azoniapentacyclo[10.7.1.02,6.08,20.014,19]icosa-1(20),2(6),7,14(19),15,17-hexaene
CID 6947022
(NZ)-N-[1-[(5R)-4-methoxy-6-methyl-5,6,7,8-tetrahydro-[1,3]dioxolo[4,5-g]isoquinolin-6-ium-5-yl]-3-(3-methoxyphenyl)propan-2-ylidene]hydroxylamine
CID 7078036
(3R)-3-[2-[(5S)-4-methoxy-6-methyl-5,6,7,8-tetrahydro-[1,3]dioxolo[4,5-g]isoquinolin-6-ium-5-yl]acetyl]-3-methyloxolan-2-one
CID 7078015
4-methoxy-6-methyl-N-(2-methylphenyl)-5,6,7,8-tetrahydro-[1,3]dioxolo[4,5-g]isoquinolin-6-ium-5-carboximidothioate
CID 3701268
N-[(5S)-4-methoxy-6-methyl-5,6,7,8-tetrahydro-[1,3]dioxolo[4,5-g]isoquinolin-6-ium-5-yl]prop-2-enamide
CID 6953663
(2S)-1,1,1-trifluoro-3-[(5R)-4-methoxy-6-methyl-5,6,7,8-tetrahydro-[1,3]dioxolo[4,5-g]isoquinolin-6-ium-5-yl]propan-2-ol
CID 6953557
(3R)-1-[(5R)-4-methoxy-6-methyl-5,6,7,8-tetrahydro-[1,3]dioxolo[4,5-g]isoquinolin-6-ium-5-yl]-3,5-dimethylhex-1-yn-3-ol
CID 906162
(5R)-4-methoxy-6-methyl-5-(3-morpholin-4-ium-4-ylprop-1-ynyl)-5,6,7,8-tetrahydro-[1,3]dioxolo[4,5-g]isoquinolin-6-ium
CID 6953670
2-[(5S)-4-methoxy-6-methyl-5,6,7,8-tetrahydro-[1,3]dioxolo[4,5-g]isoquinolin-6-ium-5-yl]-1-phenylethanone
CID 6955606

Frequently Asked Questions

What is the IUPAC name of N-[(12R)-11-methylspiro[3,5-dioxa-11-azoniatetracyclo[6.6.1.02,6.012,15]pentadeca-1(15),2(6),7-triene-14,4'-cyclohexane]-1'-ylidene]hydroxylamine?
The IUPAC name of N-[(12R)-11-methylspiro[3,5-dioxa-11-azoniatetracyclo[6.6.1.02,6.012,15]pentadeca-1(15),2(6),7-triene-14,4'-cyclohexane]-1'-ylidene]hydroxylamine (CID 6947462) is N-[(12R)-11-methylspiro[3,5-dioxa-11-azoniatetracyclo[6.6.1.02,6.012,15]pentadeca-1(15),2(6),7-triene-14,4'-cyclohexane]-1'-ylidene]hydroxylamine.
What is the SMILES notation for N-[(12R)-11-methylspiro[3,5-dioxa-11-azoniatetracyclo[6.6.1.02,6.012,15]pentadeca-1(15),2(6),7-triene-14,4'-cyclohexane]-1'-ylidene]hydroxylamine?
The canonical SMILES for N-[(12R)-11-methylspiro[3,5-dioxa-11-azoniatetracyclo[6.6.1.02,6.012,15]pentadeca-1(15),2(6),7-triene-14,4'-cyclohexane]-1'-ylidene]hydroxylamine is C[NH+]1CCc2cc3c(c4c2[C@H]1CC41CCC(=NO)CC1)OCO3.
What is the InChIKey of N-[(12R)-11-methylspiro[3,5-dioxa-11-azoniatetracyclo[6.6.1.02,6.012,15]pentadeca-1(15),2(6),7-triene-14,4'-cyclohexane]-1'-ylidene]hydroxylamine?
The InChIKey is QSAYUFLRSCGDQM-RUJRJSPCSA-O. The full InChI is InChI=1S/C18H22N2O3/c1-20-7-4-11-8-14-17(23-10-22-14)16-15(11)13(20)9-18(16)5-2-12(19-21)3-6-18/h8,13,21H,2-7,9-10H2,1H3/p+1/b19-12-/t13-,18?/m1/s1.
What are the key properties of N-[(12R)-11-methylspiro[3,5-dioxa-11-azoniatetracyclo[6.6.1.02,6.012,15]pentadeca-1(15),2(6),7-triene-14,4'-cyclohexane]-1'-ylidene]hydroxylamine?
N-[(12R)-11-methylspiro[3,5-dioxa-11-azoniatetracyclo[6.6.1.02,6.012,15]pentadeca-1(15),2(6),7-triene-14,4'-cyclohexane]-1'-ylidene]hydroxylamine has a molecular weight of 315.39 g/mol, XLogP of 1.57, 0 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(12R)-11-methylspiro[3,5-dioxa-11-azoniatetracyclo[6.6.1.02,6.012,15]pentadeca-1(15),2(6),7-triene-14,4'-cyclohexane]-1'-ylidene]hydroxylamine is sourced from PubChem (CID 6947462), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).