curium;ethane;N-methyl-2-(3-methyl-6-oxa-3,12,18-triazabicyclo[12.3.1]octadeca-14,16-dien-12-yl)-N-(phenylmethyl)ethanamine

C27H45CmN4O- — CID 177147744

IUPACcurium;ethane;N-methyl-2-(3-methyl-6-oxa-3,12,18-triazabicyclo[12.3.1]octadeca-14,16-dien-12-yl)-N-(phenylmethyl)ethanamine
SMILESCC.CN(CCN1CCCCCOCCN(C)CC2C=CC=C(C1)N2)Cc1cc[c-]cc1.[Cm]
InChIInChI=1S/C25H39N4O.C2H6.Cm/c1-27(20-23-10-5-3-6-11-23)15-16-29-14-7-4-8-18-30-19-17-28(2)21-24-12-9-13-25(22-29)26-24;1-2;/h5-6,9-13,24,26H,4,7-8,14-22H2,1-2H3;1-2H3;/q-1;;
InChIKeyFNRLPLQFTPLKRZ-UHFFFAOYSA-N
MW688.68 g/mol
LogP3.79
Rot. Bonds5

About curium;ethane;N-methyl-2-(3-methyl-6-oxa-3,12,18-triazabicyclo[12.3.1]octadeca-14,16-dien-12-yl)-N-(phenylmethyl)ethanamine

curium;ethane;N-methyl-2-(3-methyl-6-oxa-3,12,18-triazabicyclo[12.3.1]octadeca-14,16-dien-12-yl)-N-(phenylmethyl)ethanamine (PubChem CID 177147744) has the molecular formula C27H45CmN4O- and a molecular weight of 688.68 g/mol. Its IUPAC name is curium;ethane;N-methyl-2-(3-methyl-6-oxa-3,12,18-triazabicyclo[12.3.1]octadeca-14,16-dien-12-yl)-N-(phenylmethyl)ethanamine.

Molecular Properties

Compound Namecurium;ethane;N-methyl-2-(3-methyl-6-oxa-3,12,18-triazabicyclo[12.3.1]octadeca-14,16-dien-12-yl)-N-(phenylmethyl)ethanamine
PubChem CID177147744
Molecular FormulaC27H45CmN4O-
Molecular Weight688.68 g/mol
Exact Mass684.42
IUPAC Namecurium;ethane;N-methyl-2-(3-methyl-6-oxa-3,12,18-triazabicyclo[12.3.1]octadeca-14,16-dien-12-yl)-N-(phenylmethyl)ethanamine
SMILESCC.CN(CCN1CCCCCOCCN(C)CC2C=CC=C(C1)N2)Cc1cc[c-]cc1.[Cm]
InChIInChI=1S/C25H39N4O.C2H6.Cm/c1-27(20-23-10-5-3-6-11-23)15-16-29-14-7-4-8-18-30-19-17-28(2)21-24-12-9-13-25(22-29)26-24;1-2;/h5-6,9-13,24,26H,4,7-8,14-22H2,1-2H3;1-2H3;/q-1;;
InChIKeyFNRLPLQFTPLKRZ-UHFFFAOYSA-N
XLogP3.79
TPSA30.98 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms33
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500688.68
LogP ≤ 53.79
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

Analyze curium;ethane;N-methyl-2-(3-methyl-6-oxa-3,12,18-triazabicyclo[12.3.1]octadeca-14,16-dien-12-yl)-N-(phenylmethyl)ethanamine with MolForge

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Related Compounds

(E)-1-N-[1-(5-aminooxan-3-yl)-4-methyl-2,5-dihydropyrrol-3-yl]hex-3-ene-1,3-diamine;1,4-difluorocyclohexa-1,3-diene
CID 144148273
(3Z)-3-[4-[(1,2-dimethyl-2H-pyridin-5-yl)methyl]piperazin-2-ylidene]-1-methoxy-1-N,1-N,2-N-trimethylbutane-1,2-diamine
CID 145173480
4-[(3S)-3-(5-methyl-1,2-dihydropyridin-6-yl)-5-(5-methyl-1,2,3,6-tetrahydropyridin-6-yl)morpholin-4-yl]butan-1-amine
CID 148405359
(E,2R,8R)-8-N-[[4-[(E)-1-(2-ethoxyethylamino)but-1-enyl]-5-methyl-1,2,3,6-tetrahydropyridin-2-yl]methyl]-8-N,2,4-trimethyldec-3-ene-1,8-diamine
CID 174038052

Frequently Asked Questions

What is the IUPAC name of curium;ethane;N-methyl-2-(3-methyl-6-oxa-3,12,18-triazabicyclo[12.3.1]octadeca-14,16-dien-12-yl)-N-(phenylmethyl)ethanamine?
The IUPAC name of curium;ethane;N-methyl-2-(3-methyl-6-oxa-3,12,18-triazabicyclo[12.3.1]octadeca-14,16-dien-12-yl)-N-(phenylmethyl)ethanamine (CID 177147744) is curium;ethane;N-methyl-2-(3-methyl-6-oxa-3,12,18-triazabicyclo[12.3.1]octadeca-14,16-dien-12-yl)-N-(phenylmethyl)ethanamine.
What is the SMILES notation for curium;ethane;N-methyl-2-(3-methyl-6-oxa-3,12,18-triazabicyclo[12.3.1]octadeca-14,16-dien-12-yl)-N-(phenylmethyl)ethanamine?
The canonical SMILES for curium;ethane;N-methyl-2-(3-methyl-6-oxa-3,12,18-triazabicyclo[12.3.1]octadeca-14,16-dien-12-yl)-N-(phenylmethyl)ethanamine is CC.CN(CCN1CCCCCOCCN(C)CC2C=CC=C(C1)N2)Cc1cc[c-]cc1.[Cm].
What is the InChIKey of curium;ethane;N-methyl-2-(3-methyl-6-oxa-3,12,18-triazabicyclo[12.3.1]octadeca-14,16-dien-12-yl)-N-(phenylmethyl)ethanamine?
The InChIKey is FNRLPLQFTPLKRZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H39N4O.C2H6.Cm/c1-27(20-23-10-5-3-6-11-23)15-16-29-14-7-4-8-18-30-19-17-28(2)21-24-12-9-13-25(22-29)26-24;1-2;/h5-6,9-13,24,26H,4,7-8,14-22H2,1-2H3;1-2H3;/q-1;;.
What are the key properties of curium;ethane;N-methyl-2-(3-methyl-6-oxa-3,12,18-triazabicyclo[12.3.1]octadeca-14,16-dien-12-yl)-N-(phenylmethyl)ethanamine?
curium;ethane;N-methyl-2-(3-methyl-6-oxa-3,12,18-triazabicyclo[12.3.1]octadeca-14,16-dien-12-yl)-N-(phenylmethyl)ethanamine has a molecular weight of 688.68 g/mol, XLogP of 3.79, 5 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for curium;ethane;N-methyl-2-(3-methyl-6-oxa-3,12,18-triazabicyclo[12.3.1]octadeca-14,16-dien-12-yl)-N-(phenylmethyl)ethanamine is sourced from PubChem (CID 177147744), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).