(15R,16R)-1,8-dimethyl-4,11-diaza-1,8-diazoniatetracyclo[6.6.2.04,16.011,15]hexadecane

C14H28N4+2 — CID 12023128

IUPAC(15R,16R)-1,8-dimethyl-4,11-diaza-1,8-diazoniatetracyclo[6.6.2.04,16.011,15]hexadecane
SMILESC[N+]12CCCN3CC[N+]4(C)CCCN(CC1)[C@H]4[C@H]32
InChIInChI=1S/C14H28N4/c1-17-9-3-5-15-8-12-18(2)10-4-6-16(7-11-17)14(18)13(15)17/h13-14H,3-12H2,1-2H3/q+2/t13-,14-,17?,18?/m1/s1
InChIKeyNMVDIXKQBLYNIZ-JDPPGYRCSA-N
MW252.41 g/mol
LogP-0.03
Rot. Bonds

About (15R,16R)-1,8-dimethyl-4,11-diaza-1,8-diazoniatetracyclo[6.6.2.04,16.011,15]hexadecane

(15R,16R)-1,8-dimethyl-4,11-diaza-1,8-diazoniatetracyclo[6.6.2.04,16.011,15]hexadecane (PubChem CID 12023128) has the molecular formula C14H28N4+2 and a molecular weight of 252.41 g/mol. Its IUPAC name is (15R,16R)-1,8-dimethyl-4,11-diaza-1,8-diazoniatetracyclo[6.6.2.04,16.011,15]hexadecane.

Molecular Properties

Compound Name(15R,16R)-1,8-dimethyl-4,11-diaza-1,8-diazoniatetracyclo[6.6.2.04,16.011,15]hexadecane
PubChem CID12023128
Molecular FormulaC14H28N4+2
Molecular Weight252.41 g/mol
Exact Mass252.23
IUPAC Name(15R,16R)-1,8-dimethyl-4,11-diaza-1,8-diazoniatetracyclo[6.6.2.04,16.011,15]hexadecane
SMILESC[N+]12CCCN3CC[N+]4(C)CCCN(CC1)[C@H]4[C@H]32
InChIInChI=1S/C14H28N4/c1-17-9-3-5-15-8-12-18(2)10-4-6-16(7-11-17)14(18)13(15)17/h13-14H,3-12H2,1-2H3/q+2/t13-,14-,17?,18?/m1/s1
InChIKeyNMVDIXKQBLYNIZ-JDPPGYRCSA-N
XLogP-0.03
TPSA6.48 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500252.41
LogP ≤ 5-0.03
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'quaternary_nitrogen_2', 'substructure': 'N/A'}

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Related Compounds

1-methyl-8-[[4-[(7-methyl-4,10-diaza-1,7-diazoniatetracyclo[5.5.2.04,13.010,14]tetradecan-1-yl)methyl]phenyl]methyl]-4,11-diaza-1,8-diazoniatetracyclo[6.6.2.04,16.011,15]hexadecane
CID 140904253
1,5-dimethyl-3,7-diaza-1,5-diazoniatetracyclo[5.2.1.03,9.05,8]decane
CID 20667384
1,4-dimethyl-2,3,5,6,7,8,9,9a-octahydroimidazo[1,2-a]azepin-4-ium
CID 70559144
1-tert-butyl-1-methyl-3,4,6,7,8,9,10,10a-octahydro-2H-pyrimido[1,2-a]azepin-1-ium
CID 91308454
1,3-dimethyl-4-aza-1-azoniabicyclo[2.2.2]octane;bromide;hydrobromide
CID 173386038
1-cyclodecyl-1-methylpyrrolidin-1-ium
CID 20725318
1-cyclopentyl-1-methylpyrrolidin-1-ium iodide
CID 118976632
1,4,7-trimethyl-2,3,5,6,8,8a-hexahydroimidazo[1,2-a]pyrazin-4-ium
CID 11601256
1,1-dimethyl-4-(oxetan-3-yl)piperazin-1-ium
CID 123791277
1,1-dimethyl-4-(1-methyl-1-oxidopiperidin-1-ium-4-yl)piperazin-1-ium
CID 163794406
4-(azetidin-3-yl)-1-methyl-1-oxidopiperazin-1-ium
CID 174984005
1-cyclopropyl-4-(1,1-dimethylpiperidin-1-ium-4-yl)piperazine
CID 70858397

Frequently Asked Questions

What is the IUPAC name of (15R,16R)-1,8-dimethyl-4,11-diaza-1,8-diazoniatetracyclo[6.6.2.04,16.011,15]hexadecane?
The IUPAC name of (15R,16R)-1,8-dimethyl-4,11-diaza-1,8-diazoniatetracyclo[6.6.2.04,16.011,15]hexadecane (CID 12023128) is (15R,16R)-1,8-dimethyl-4,11-diaza-1,8-diazoniatetracyclo[6.6.2.04,16.011,15]hexadecane.
What is the SMILES notation for (15R,16R)-1,8-dimethyl-4,11-diaza-1,8-diazoniatetracyclo[6.6.2.04,16.011,15]hexadecane?
The canonical SMILES for (15R,16R)-1,8-dimethyl-4,11-diaza-1,8-diazoniatetracyclo[6.6.2.04,16.011,15]hexadecane is C[N+]12CCCN3CC[N+]4(C)CCCN(CC1)[C@H]4[C@H]32.
What is the InChIKey of (15R,16R)-1,8-dimethyl-4,11-diaza-1,8-diazoniatetracyclo[6.6.2.04,16.011,15]hexadecane?
The InChIKey is NMVDIXKQBLYNIZ-JDPPGYRCSA-N. The full InChI is InChI=1S/C14H28N4/c1-17-9-3-5-15-8-12-18(2)10-4-6-16(7-11-17)14(18)13(15)17/h13-14H,3-12H2,1-2H3/q+2/t13-,14-,17?,18?/m1/s1.
What are the key properties of (15R,16R)-1,8-dimethyl-4,11-diaza-1,8-diazoniatetracyclo[6.6.2.04,16.011,15]hexadecane?
(15R,16R)-1,8-dimethyl-4,11-diaza-1,8-diazoniatetracyclo[6.6.2.04,16.011,15]hexadecane has a molecular weight of 252.41 g/mol, XLogP of -0.03, 0 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for (15R,16R)-1,8-dimethyl-4,11-diaza-1,8-diazoniatetracyclo[6.6.2.04,16.011,15]hexadecane is sourced from PubChem (CID 12023128), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).