N-ethyl-N-(19-pentacyclo[13.8.0.02,7.08,13.017,22]tricosa-1(15),2,4,6,8,10,12,16,18,20,22-undecaenylmethyl)ethanamine

C28H27N — CID 157087405

IUPACN-ethyl-N-(19-pentacyclo[13.8.0.02,7.08,13.017,22]tricosa-1(15),2,4,6,8,10,12,16,18,20,22-undecaenylmethyl)ethanamine
SMILESCCN(CC)Cc1ccc2cc3c(cc2c1)Cc1ccccc1-c1ccccc1-3
InChIInChI=1S/C28H27N/c1-3-29(4-2)19-20-13-14-21-18-28-24(17-23(21)15-20)16-22-9-5-6-10-25(22)26-11-7-8-12-27(26)28/h5-15,17-18H,3-4,16,19H2,1-2H3
InChIKeyDJGLQKPQWCYTMR-UHFFFAOYSA-N
MW377.53 g/mol
LogP6.92
Rot. Bonds4

About N-ethyl-N-(19-pentacyclo[13.8.0.02,7.08,13.017,22]tricosa-1(15),2,4,6,8,10,12,16,18,20,22-undecaenylmethyl)ethanamine

N-ethyl-N-(19-pentacyclo[13.8.0.02,7.08,13.017,22]tricosa-1(15),2,4,6,8,10,12,16,18,20,22-undecaenylmethyl)ethanamine (PubChem CID 157087405) has the molecular formula C28H27N and a molecular weight of 377.53 g/mol. Its IUPAC name is N-ethyl-N-(19-pentacyclo[13.8.0.02,7.08,13.017,22]tricosa-1(15),2,4,6,8,10,12,16,18,20,22-undecaenylmethyl)ethanamine.

Molecular Properties

Compound NameN-ethyl-N-(19-pentacyclo[13.8.0.02,7.08,13.017,22]tricosa-1(15),2,4,6,8,10,12,16,18,20,22-undecaenylmethyl)ethanamine
PubChem CID157087405
Molecular FormulaC28H27N
Molecular Weight377.53 g/mol
Exact Mass377.21
IUPAC NameN-ethyl-N-(19-pentacyclo[13.8.0.02,7.08,13.017,22]tricosa-1(15),2,4,6,8,10,12,16,18,20,22-undecaenylmethyl)ethanamine
SMILESCCN(CC)Cc1ccc2cc3c(cc2c1)Cc1ccccc1-c1ccccc1-3
InChIInChI=1S/C28H27N/c1-3-29(4-2)19-20-13-14-21-18-28-24(17-23(21)15-20)16-22-9-5-6-10-25(22)26-11-7-8-12-27(26)28/h5-15,17-18H,3-4,16,19H2,1-2H3
InChIKeyDJGLQKPQWCYTMR-UHFFFAOYSA-N
XLogP6.92
TPSA3.24 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds4
Heavy Atoms29
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500377.53
LogP ≤ 56.92
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 101

Analyze N-ethyl-N-(19-pentacyclo[13.8.0.02,7.08,13.017,22]tricosa-1(15),2,4,6,8,10,12,16,18,20,22-undecaenylmethyl)ethanamine with MolForge

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Frequently Asked Questions

What is the IUPAC name of N-ethyl-N-(19-pentacyclo[13.8.0.02,7.08,13.017,22]tricosa-1(15),2,4,6,8,10,12,16,18,20,22-undecaenylmethyl)ethanamine?
The IUPAC name of N-ethyl-N-(19-pentacyclo[13.8.0.02,7.08,13.017,22]tricosa-1(15),2,4,6,8,10,12,16,18,20,22-undecaenylmethyl)ethanamine (CID 157087405) is N-ethyl-N-(19-pentacyclo[13.8.0.02,7.08,13.017,22]tricosa-1(15),2,4,6,8,10,12,16,18,20,22-undecaenylmethyl)ethanamine.
What is the SMILES notation for N-ethyl-N-(19-pentacyclo[13.8.0.02,7.08,13.017,22]tricosa-1(15),2,4,6,8,10,12,16,18,20,22-undecaenylmethyl)ethanamine?
The canonical SMILES for N-ethyl-N-(19-pentacyclo[13.8.0.02,7.08,13.017,22]tricosa-1(15),2,4,6,8,10,12,16,18,20,22-undecaenylmethyl)ethanamine is CCN(CC)Cc1ccc2cc3c(cc2c1)Cc1ccccc1-c1ccccc1-3.
What is the InChIKey of N-ethyl-N-(19-pentacyclo[13.8.0.02,7.08,13.017,22]tricosa-1(15),2,4,6,8,10,12,16,18,20,22-undecaenylmethyl)ethanamine?
The InChIKey is DJGLQKPQWCYTMR-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H27N/c1-3-29(4-2)19-20-13-14-21-18-28-24(17-23(21)15-20)16-22-9-5-6-10-25(22)26-11-7-8-12-27(26)28/h5-15,17-18H,3-4,16,19H2,1-2H3.
What are the key properties of N-ethyl-N-(19-pentacyclo[13.8.0.02,7.08,13.017,22]tricosa-1(15),2,4,6,8,10,12,16,18,20,22-undecaenylmethyl)ethanamine?
N-ethyl-N-(19-pentacyclo[13.8.0.02,7.08,13.017,22]tricosa-1(15),2,4,6,8,10,12,16,18,20,22-undecaenylmethyl)ethanamine has a molecular weight of 377.53 g/mol, XLogP of 6.92, 4 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for N-ethyl-N-(19-pentacyclo[13.8.0.02,7.08,13.017,22]tricosa-1(15),2,4,6,8,10,12,16,18,20,22-undecaenylmethyl)ethanamine is sourced from PubChem (CID 157087405), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).