N,N-di(propan-2-yl)propan-2-amine;di(propan-2-yl)-propan-2-ylideneazanium;tetra(propan-2-yl)azanium;tri(propan-2-yl)azanium

C39H91N4+3 — CID 161411997

IUPACN,N-di(propan-2-yl)propan-2-amine;di(propan-2-yl)-propan-2-ylideneazanium;tetra(propan-2-yl)azanium;tri(propan-2-yl)azanium
SMILESCC(C)=[N+](C(C)C)C(C)C.CC(C)N(C(C)C)C(C)C.CC(C)[N+](C(C)C)(C(C)C)C(C)C.CC(C)[NH+](C(C)C)C(C)C
InChIInChI=1S/C12H28N.2C9H21N.C9H20N/c1-9(2)13(10(3)4,11(5)6)12(7)8;3*1-7(2)10(8(3)4)9(5)6/h9-12H,1-8H3;2*7-9H,1-6H3;7-8H,1-6H3/q+1;;;+1/p+1
InChIKeyJVLXKDMCXOZRBH-UHFFFAOYSA-O
MW616.19 g/mol
LogP9.34
Rot. Bonds12

About N,N-di(propan-2-yl)propan-2-amine;di(propan-2-yl)-propan-2-ylideneazanium;tetra(propan-2-yl)azanium;tri(propan-2-yl)azanium

N,N-di(propan-2-yl)propan-2-amine;di(propan-2-yl)-propan-2-ylideneazanium;tetra(propan-2-yl)azanium;tri(propan-2-yl)azanium (PubChem CID 161411997) has the molecular formula C39H91N4+3 and a molecular weight of 616.19 g/mol. Its IUPAC name is N,N-di(propan-2-yl)propan-2-amine;di(propan-2-yl)-propan-2-ylideneazanium;tetra(propan-2-yl)azanium;tri(propan-2-yl)azanium.

Molecular Properties

Compound NameN,N-di(propan-2-yl)propan-2-amine;di(propan-2-yl)-propan-2-ylideneazanium;tetra(propan-2-yl)azanium;tri(propan-2-yl)azanium
PubChem CID161411997
Molecular FormulaC39H91N4+3
Molecular Weight616.19 g/mol
Exact Mass615.72
IUPAC NameN,N-di(propan-2-yl)propan-2-amine;di(propan-2-yl)-propan-2-ylideneazanium;tetra(propan-2-yl)azanium;tri(propan-2-yl)azanium
SMILESCC(C)=[N+](C(C)C)C(C)C.CC(C)N(C(C)C)C(C)C.CC(C)[N+](C(C)C)(C(C)C)C(C)C.CC(C)[NH+](C(C)C)C(C)C
InChIInChI=1S/C12H28N.2C9H21N.C9H20N/c1-9(2)13(10(3)4,11(5)6)12(7)8;3*1-7(2)10(8(3)4)9(5)6/h9-12H,1-8H3;2*7-9H,1-6H3;7-8H,1-6H3/q+1;;;+1/p+1
InChIKeyJVLXKDMCXOZRBH-UHFFFAOYSA-O
XLogP9.34
TPSA10.69 Ų
H-Bond Donors1
H-Bond Acceptors1
Rotatable Bonds12
Heavy Atoms43
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500616.19
LogP ≤ 59.34
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 101

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'quaternary_nitrogen_1', 'substructure': 'N/A'}, {'alert_name': 'quaternary_nitrogen_2', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of N,N-di(propan-2-yl)propan-2-amine;di(propan-2-yl)-propan-2-ylideneazanium;tetra(propan-2-yl)azanium;tri(propan-2-yl)azanium?
The IUPAC name of N,N-di(propan-2-yl)propan-2-amine;di(propan-2-yl)-propan-2-ylideneazanium;tetra(propan-2-yl)azanium;tri(propan-2-yl)azanium (CID 161411997) is N,N-di(propan-2-yl)propan-2-amine;di(propan-2-yl)-propan-2-ylideneazanium;tetra(propan-2-yl)azanium;tri(propan-2-yl)azanium.
What is the SMILES notation for N,N-di(propan-2-yl)propan-2-amine;di(propan-2-yl)-propan-2-ylideneazanium;tetra(propan-2-yl)azanium;tri(propan-2-yl)azanium?
The canonical SMILES for N,N-di(propan-2-yl)propan-2-amine;di(propan-2-yl)-propan-2-ylideneazanium;tetra(propan-2-yl)azanium;tri(propan-2-yl)azanium is CC(C)=[N+](C(C)C)C(C)C.CC(C)N(C(C)C)C(C)C.CC(C)[N+](C(C)C)(C(C)C)C(C)C.CC(C)[NH+](C(C)C)C(C)C.
What is the InChIKey of N,N-di(propan-2-yl)propan-2-amine;di(propan-2-yl)-propan-2-ylideneazanium;tetra(propan-2-yl)azanium;tri(propan-2-yl)azanium?
The InChIKey is JVLXKDMCXOZRBH-UHFFFAOYSA-O. The full InChI is InChI=1S/C12H28N.2C9H21N.C9H20N/c1-9(2)13(10(3)4,11(5)6)12(7)8;3*1-7(2)10(8(3)4)9(5)6/h9-12H,1-8H3;2*7-9H,1-6H3;7-8H,1-6H3/q+1;;;+1/p+1.
What are the key properties of N,N-di(propan-2-yl)propan-2-amine;di(propan-2-yl)-propan-2-ylideneazanium;tetra(propan-2-yl)azanium;tri(propan-2-yl)azanium?
N,N-di(propan-2-yl)propan-2-amine;di(propan-2-yl)-propan-2-ylideneazanium;tetra(propan-2-yl)azanium;tri(propan-2-yl)azanium has a molecular weight of 616.19 g/mol, XLogP of 9.34, 12 rotatable bonds, 1 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for N,N-di(propan-2-yl)propan-2-amine;di(propan-2-yl)-propan-2-ylideneazanium;tetra(propan-2-yl)azanium;tri(propan-2-yl)azanium is sourced from PubChem (CID 161411997), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).