1,2,2,3,3,4,5,5,6,6,7,8,8,9,9,11,11,12,12-nonadecamethyl-10-propan-2-ylidene-1,4,7-triaza-10-azoniacyclododecane

C30H63N4+ — CID 59865507

IUPAC1,2,2,3,3,4,5,5,6,6,7,8,8,9,9,11,11,12,12-nonadecamethyl-10-propan-2-ylidene-1,4,7-triaza-10-azoniacyclododecane
SMILESCC(C)=[N+]1C(C)(C)C(C)(C)N(C)C(C)(C)C(C)(C)N(C)C(C)(C)C(C)(C)N(C)C(C)(C)C1(C)C
InChIInChI=1S/C30H63N4/c1-22(2)34-29(15,16)27(11,12)32(20)25(7,8)23(3,4)31(19)24(5,6)26(9,10)33(21)28(13,14)30(34,17)18/h1-21H3/q+1
InChIKeyBIDHKMYBBDQPIQ-UHFFFAOYSA-N
MW479.86 g/mol
LogP6.52
Rot. Bonds

About 1,2,2,3,3,4,5,5,6,6,7,8,8,9,9,11,11,12,12-nonadecamethyl-10-propan-2-ylidene-1,4,7-triaza-10-azoniacyclododecane

1,2,2,3,3,4,5,5,6,6,7,8,8,9,9,11,11,12,12-nonadecamethyl-10-propan-2-ylidene-1,4,7-triaza-10-azoniacyclododecane (PubChem CID 59865507) has the molecular formula C30H63N4+ and a molecular weight of 479.86 g/mol. Its IUPAC name is 1,2,2,3,3,4,5,5,6,6,7,8,8,9,9,11,11,12,12-nonadecamethyl-10-propan-2-ylidene-1,4,7-triaza-10-azoniacyclododecane.

Molecular Properties

Compound Name1,2,2,3,3,4,5,5,6,6,7,8,8,9,9,11,11,12,12-nonadecamethyl-10-propan-2-ylidene-1,4,7-triaza-10-azoniacyclododecane
PubChem CID59865507
Molecular FormulaC30H63N4+
Molecular Weight479.86 g/mol
Exact Mass479.50
IUPAC Name1,2,2,3,3,4,5,5,6,6,7,8,8,9,9,11,11,12,12-nonadecamethyl-10-propan-2-ylidene-1,4,7-triaza-10-azoniacyclododecane
SMILESCC(C)=[N+]1C(C)(C)C(C)(C)N(C)C(C)(C)C(C)(C)N(C)C(C)(C)C(C)(C)N(C)C(C)(C)C1(C)C
InChIInChI=1S/C30H63N4/c1-22(2)34-29(15,16)27(11,12)32(20)25(7,8)23(3,4)31(19)24(5,6)26(9,10)33(21)28(13,14)30(34,17)18/h1-21H3/q+1
InChIKeyBIDHKMYBBDQPIQ-UHFFFAOYSA-N
XLogP6.52
TPSA12.73 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds
Heavy Atoms34
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500479.86
LogP ≤ 56.52
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

Analyze 1,2,2,3,3,4,5,5,6,6,7,8,8,9,9,11,11,12,12-nonadecamethyl-10-propan-2-ylidene-1,4,7-triaza-10-azoniacyclododecane with MolForge

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Frequently Asked Questions

What is the IUPAC name of 1,2,2,3,3,4,5,5,6,6,7,8,8,9,9,11,11,12,12-nonadecamethyl-10-propan-2-ylidene-1,4,7-triaza-10-azoniacyclododecane?
The IUPAC name of 1,2,2,3,3,4,5,5,6,6,7,8,8,9,9,11,11,12,12-nonadecamethyl-10-propan-2-ylidene-1,4,7-triaza-10-azoniacyclododecane (CID 59865507) is 1,2,2,3,3,4,5,5,6,6,7,8,8,9,9,11,11,12,12-nonadecamethyl-10-propan-2-ylidene-1,4,7-triaza-10-azoniacyclododecane.
What is the SMILES notation for 1,2,2,3,3,4,5,5,6,6,7,8,8,9,9,11,11,12,12-nonadecamethyl-10-propan-2-ylidene-1,4,7-triaza-10-azoniacyclododecane?
The canonical SMILES for 1,2,2,3,3,4,5,5,6,6,7,8,8,9,9,11,11,12,12-nonadecamethyl-10-propan-2-ylidene-1,4,7-triaza-10-azoniacyclododecane is CC(C)=[N+]1C(C)(C)C(C)(C)N(C)C(C)(C)C(C)(C)N(C)C(C)(C)C(C)(C)N(C)C(C)(C)C1(C)C.
What is the InChIKey of 1,2,2,3,3,4,5,5,6,6,7,8,8,9,9,11,11,12,12-nonadecamethyl-10-propan-2-ylidene-1,4,7-triaza-10-azoniacyclododecane?
The InChIKey is BIDHKMYBBDQPIQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C30H63N4/c1-22(2)34-29(15,16)27(11,12)32(20)25(7,8)23(3,4)31(19)24(5,6)26(9,10)33(21)28(13,14)30(34,17)18/h1-21H3/q+1.
What are the key properties of 1,2,2,3,3,4,5,5,6,6,7,8,8,9,9,11,11,12,12-nonadecamethyl-10-propan-2-ylidene-1,4,7-triaza-10-azoniacyclododecane?
1,2,2,3,3,4,5,5,6,6,7,8,8,9,9,11,11,12,12-nonadecamethyl-10-propan-2-ylidene-1,4,7-triaza-10-azoniacyclododecane has a molecular weight of 479.86 g/mol, XLogP of 6.52, 0 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1,2,2,3,3,4,5,5,6,6,7,8,8,9,9,11,11,12,12-nonadecamethyl-10-propan-2-ylidene-1,4,7-triaza-10-azoniacyclododecane is sourced from PubChem (CID 59865507), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).