[1-(cyclopropylmethyl)-9-(dimethylcarbamoyl)-1,4,9-triazaspiro[5.5]undecan-4-yl]-ethyl-methylideneazanium

C18H34N5O+ — CID 168983466

IUPAC[1-(cyclopropylmethyl)-9-(dimethylcarbamoyl)-1,4,9-triazaspiro[5.5]undecan-4-yl]-ethyl-methylideneazanium
SMILESC=[N+](CC)N1CCN(CC2CC2)C2(CCN(C(=O)N(C)C)CC2)C1
InChIInChI=1S/C18H34N5O/c1-5-20(4)23-13-12-22(14-16-6-7-16)18(15-23)8-10-21(11-9-18)17(24)19(2)3/h16H,4-15H2,1-3H3/q+1
InChIKeyGPIHGORBFKPRMA-UHFFFAOYSA-N
MW336.50 g/mol
LogP1.18
Rot. Bonds4

About [1-(cyclopropylmethyl)-9-(dimethylcarbamoyl)-1,4,9-triazaspiro[5.5]undecan-4-yl]-ethyl-methylideneazanium

[1-(cyclopropylmethyl)-9-(dimethylcarbamoyl)-1,4,9-triazaspiro[5.5]undecan-4-yl]-ethyl-methylideneazanium (PubChem CID 168983466) has the molecular formula C18H34N5O+ and a molecular weight of 336.50 g/mol. Its IUPAC name is [1-(cyclopropylmethyl)-9-(dimethylcarbamoyl)-1,4,9-triazaspiro[5.5]undecan-4-yl]-ethyl-methylideneazanium.

Molecular Properties

Compound Name[1-(cyclopropylmethyl)-9-(dimethylcarbamoyl)-1,4,9-triazaspiro[5.5]undecan-4-yl]-ethyl-methylideneazanium
PubChem CID168983466
Molecular FormulaC18H34N5O+
Molecular Weight336.50 g/mol
Exact Mass336.28
IUPAC Name[1-(cyclopropylmethyl)-9-(dimethylcarbamoyl)-1,4,9-triazaspiro[5.5]undecan-4-yl]-ethyl-methylideneazanium
SMILESC=[N+](CC)N1CCN(CC2CC2)C2(CCN(C(=O)N(C)C)CC2)C1
InChIInChI=1S/C18H34N5O/c1-5-20(4)23-13-12-22(14-16-6-7-16)18(15-23)8-10-21(11-9-18)17(24)19(2)3/h16H,4-15H2,1-3H3/q+1
InChIKeyGPIHGORBFKPRMA-UHFFFAOYSA-N
XLogP1.18
TPSA33.04 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500336.50
LogP ≤ 51.18
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of [1-(cyclopropylmethyl)-9-(dimethylcarbamoyl)-1,4,9-triazaspiro[5.5]undecan-4-yl]-ethyl-methylideneazanium?
The IUPAC name of [1-(cyclopropylmethyl)-9-(dimethylcarbamoyl)-1,4,9-triazaspiro[5.5]undecan-4-yl]-ethyl-methylideneazanium (CID 168983466) is [1-(cyclopropylmethyl)-9-(dimethylcarbamoyl)-1,4,9-triazaspiro[5.5]undecan-4-yl]-ethyl-methylideneazanium.
What is the SMILES notation for [1-(cyclopropylmethyl)-9-(dimethylcarbamoyl)-1,4,9-triazaspiro[5.5]undecan-4-yl]-ethyl-methylideneazanium?
The canonical SMILES for [1-(cyclopropylmethyl)-9-(dimethylcarbamoyl)-1,4,9-triazaspiro[5.5]undecan-4-yl]-ethyl-methylideneazanium is C=[N+](CC)N1CCN(CC2CC2)C2(CCN(C(=O)N(C)C)CC2)C1.
What is the InChIKey of [1-(cyclopropylmethyl)-9-(dimethylcarbamoyl)-1,4,9-triazaspiro[5.5]undecan-4-yl]-ethyl-methylideneazanium?
The InChIKey is GPIHGORBFKPRMA-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H34N5O/c1-5-20(4)23-13-12-22(14-16-6-7-16)18(15-23)8-10-21(11-9-18)17(24)19(2)3/h16H,4-15H2,1-3H3/q+1.
What are the key properties of [1-(cyclopropylmethyl)-9-(dimethylcarbamoyl)-1,4,9-triazaspiro[5.5]undecan-4-yl]-ethyl-methylideneazanium?
[1-(cyclopropylmethyl)-9-(dimethylcarbamoyl)-1,4,9-triazaspiro[5.5]undecan-4-yl]-ethyl-methylideneazanium has a molecular weight of 336.50 g/mol, XLogP of 1.18, 4 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for [1-(cyclopropylmethyl)-9-(dimethylcarbamoyl)-1,4,9-triazaspiro[5.5]undecan-4-yl]-ethyl-methylideneazanium is sourced from PubChem (CID 168983466), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).