2-[[(2E)-1,2-diamino-2-(1H-pyridin-2-ylidene)ethylidene]amino]ethyl-trimethylazanium

C12H22N5+ — CID 137215411

IUPAC2-[[(2E)-1,2-diamino-2-(1H-pyridin-2-ylidene)ethylidene]amino]ethyl-trimethylazanium
SMILESC[N+](C)(C)CC/N=C(N)/C(N)=C1/C=CC=CN1
InChIInChI=1S/C12H22N5/c1-17(2,3)9-8-16-12(14)11(13)10-6-4-5-7-15-10/h4-7,15H,8-9,13H2,1-3H3,(H2,14,16)/q+1/b11-10+
InChIKeySSSRDZKRLSTMRP-ZHACJKMWSA-N
MW236.34 g/mol
LogP-0.11
Rot. Bonds4

About 2-[[(2E)-1,2-diamino-2-(1H-pyridin-2-ylidene)ethylidene]amino]ethyl-trimethylazanium

2-[[(2E)-1,2-diamino-2-(1H-pyridin-2-ylidene)ethylidene]amino]ethyl-trimethylazanium (PubChem CID 137215411) has the molecular formula C12H22N5+ and a molecular weight of 236.34 g/mol. Its IUPAC name is 2-[[(2E)-1,2-diamino-2-(1H-pyridin-2-ylidene)ethylidene]amino]ethyl-trimethylazanium.

Molecular Properties

Compound Name2-[[(2E)-1,2-diamino-2-(1H-pyridin-2-ylidene)ethylidene]amino]ethyl-trimethylazanium
PubChem CID137215411
Molecular FormulaC12H22N5+
Molecular Weight236.34 g/mol
Exact Mass236.19
IUPAC Name2-[[(2E)-1,2-diamino-2-(1H-pyridin-2-ylidene)ethylidene]amino]ethyl-trimethylazanium
SMILESC[N+](C)(C)CC/N=C(N)/C(N)=C1/C=CC=CN1
InChIInChI=1S/C12H22N5/c1-17(2,3)9-8-16-12(14)11(13)10-6-4-5-7-15-10/h4-7,15H,8-9,13H2,1-3H3,(H2,14,16)/q+1/b11-10+
InChIKeySSSRDZKRLSTMRP-ZHACJKMWSA-N
XLogP-0.11
TPSA76.43 Ų
H-Bond Donors3
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500236.34
LogP ≤ 5-0.11
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'imine_2', 'substructure': 'N/A'}, {'alert_name': 'quaternary_nitrogen_2', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 2-[[(2E)-1,2-diamino-2-(1H-pyridin-2-ylidene)ethylidene]amino]ethyl-trimethylazanium?
The IUPAC name of 2-[[(2E)-1,2-diamino-2-(1H-pyridin-2-ylidene)ethylidene]amino]ethyl-trimethylazanium (CID 137215411) is 2-[[(2E)-1,2-diamino-2-(1H-pyridin-2-ylidene)ethylidene]amino]ethyl-trimethylazanium.
What is the SMILES notation for 2-[[(2E)-1,2-diamino-2-(1H-pyridin-2-ylidene)ethylidene]amino]ethyl-trimethylazanium?
The canonical SMILES for 2-[[(2E)-1,2-diamino-2-(1H-pyridin-2-ylidene)ethylidene]amino]ethyl-trimethylazanium is C[N+](C)(C)CC/N=C(N)/C(N)=C1/C=CC=CN1.
What is the InChIKey of 2-[[(2E)-1,2-diamino-2-(1H-pyridin-2-ylidene)ethylidene]amino]ethyl-trimethylazanium?
The InChIKey is SSSRDZKRLSTMRP-ZHACJKMWSA-N. The full InChI is InChI=1S/C12H22N5/c1-17(2,3)9-8-16-12(14)11(13)10-6-4-5-7-15-10/h4-7,15H,8-9,13H2,1-3H3,(H2,14,16)/q+1/b11-10+.
What are the key properties of 2-[[(2E)-1,2-diamino-2-(1H-pyridin-2-ylidene)ethylidene]amino]ethyl-trimethylazanium?
2-[[(2E)-1,2-diamino-2-(1H-pyridin-2-ylidene)ethylidene]amino]ethyl-trimethylazanium has a molecular weight of 236.34 g/mol, XLogP of -0.11, 4 rotatable bonds, 3 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[[(2E)-1,2-diamino-2-(1H-pyridin-2-ylidene)ethylidene]amino]ethyl-trimethylazanium is sourced from PubChem (CID 137215411), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).