N-ethyl-N-methyl-3-[4-(1,7,12-trimethyl-3,4,6,7,10,11-hexahydrocyclodeca[c]pyridin-3-yl)cyclohexa-1,5-dien-1-yl]propan-1-amine

C28H42N2 — CID 123440338

IUPACN-ethyl-N-methyl-3-[4-(1,7,12-trimethyl-3,4,6,7,10,11-hexahydrocyclodeca[c]pyridin-3-yl)cyclohexa-1,5-dien-1-yl]propan-1-amine
SMILESCCN(C)CCCC1=CCC(C2CC3=CCC(C)C=CCCC(C)=C3C(C)=N2)C=C1
InChIInChI=1S/C28H42N2/c1-6-30(5)19-9-12-24-14-17-25(18-15-24)27-20-26-16-13-21(2)10-7-8-11-22(3)28(26)23(4)29-27/h7,10,14-17,21,25,27H,6,8-9,11-13,18-20H2,1-5H3
InChIKeyFTZASYVTMHGRKC-UHFFFAOYSA-N
MW406.66 g/mol
LogP7.07
Rot. Bonds6

About N-ethyl-N-methyl-3-[4-(1,7,12-trimethyl-3,4,6,7,10,11-hexahydrocyclodeca[c]pyridin-3-yl)cyclohexa-1,5-dien-1-yl]propan-1-amine

N-ethyl-N-methyl-3-[4-(1,7,12-trimethyl-3,4,6,7,10,11-hexahydrocyclodeca[c]pyridin-3-yl)cyclohexa-1,5-dien-1-yl]propan-1-amine (PubChem CID 123440338) has the molecular formula C28H42N2 and a molecular weight of 406.66 g/mol. Its IUPAC name is N-ethyl-N-methyl-3-[4-(1,7,12-trimethyl-3,4,6,7,10,11-hexahydrocyclodeca[c]pyridin-3-yl)cyclohexa-1,5-dien-1-yl]propan-1-amine.

Molecular Properties

Compound NameN-ethyl-N-methyl-3-[4-(1,7,12-trimethyl-3,4,6,7,10,11-hexahydrocyclodeca[c]pyridin-3-yl)cyclohexa-1,5-dien-1-yl]propan-1-amine
PubChem CID123440338
Molecular FormulaC28H42N2
Molecular Weight406.66 g/mol
Exact Mass406.33
IUPAC NameN-ethyl-N-methyl-3-[4-(1,7,12-trimethyl-3,4,6,7,10,11-hexahydrocyclodeca[c]pyridin-3-yl)cyclohexa-1,5-dien-1-yl]propan-1-amine
SMILESCCN(C)CCCC1=CCC(C2CC3=CCC(C)C=CCCC(C)=C3C(C)=N2)C=C1
InChIInChI=1S/C28H42N2/c1-6-30(5)19-9-12-24-14-17-25(18-15-24)27-20-26-16-13-21(2)10-7-8-11-22(3)28(26)23(4)29-27/h7,10,14-17,21,25,27H,6,8-9,11-13,18-20H2,1-5H3
InChIKeyFTZASYVTMHGRKC-UHFFFAOYSA-N
XLogP7.07
TPSA15.60 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds6
Heavy Atoms30
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500406.66
LogP ≤ 57.07
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Related Compounds

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Frequently Asked Questions

What is the IUPAC name of N-ethyl-N-methyl-3-[4-(1,7,12-trimethyl-3,4,6,7,10,11-hexahydrocyclodeca[c]pyridin-3-yl)cyclohexa-1,5-dien-1-yl]propan-1-amine?
The IUPAC name of N-ethyl-N-methyl-3-[4-(1,7,12-trimethyl-3,4,6,7,10,11-hexahydrocyclodeca[c]pyridin-3-yl)cyclohexa-1,5-dien-1-yl]propan-1-amine (CID 123440338) is N-ethyl-N-methyl-3-[4-(1,7,12-trimethyl-3,4,6,7,10,11-hexahydrocyclodeca[c]pyridin-3-yl)cyclohexa-1,5-dien-1-yl]propan-1-amine.
What is the SMILES notation for N-ethyl-N-methyl-3-[4-(1,7,12-trimethyl-3,4,6,7,10,11-hexahydrocyclodeca[c]pyridin-3-yl)cyclohexa-1,5-dien-1-yl]propan-1-amine?
The canonical SMILES for N-ethyl-N-methyl-3-[4-(1,7,12-trimethyl-3,4,6,7,10,11-hexahydrocyclodeca[c]pyridin-3-yl)cyclohexa-1,5-dien-1-yl]propan-1-amine is CCN(C)CCCC1=CCC(C2CC3=CCC(C)C=CCCC(C)=C3C(C)=N2)C=C1.
What is the InChIKey of N-ethyl-N-methyl-3-[4-(1,7,12-trimethyl-3,4,6,7,10,11-hexahydrocyclodeca[c]pyridin-3-yl)cyclohexa-1,5-dien-1-yl]propan-1-amine?
The InChIKey is FTZASYVTMHGRKC-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H42N2/c1-6-30(5)19-9-12-24-14-17-25(18-15-24)27-20-26-16-13-21(2)10-7-8-11-22(3)28(26)23(4)29-27/h7,10,14-17,21,25,27H,6,8-9,11-13,18-20H2,1-5H3.
What are the key properties of N-ethyl-N-methyl-3-[4-(1,7,12-trimethyl-3,4,6,7,10,11-hexahydrocyclodeca[c]pyridin-3-yl)cyclohexa-1,5-dien-1-yl]propan-1-amine?
N-ethyl-N-methyl-3-[4-(1,7,12-trimethyl-3,4,6,7,10,11-hexahydrocyclodeca[c]pyridin-3-yl)cyclohexa-1,5-dien-1-yl]propan-1-amine has a molecular weight of 406.66 g/mol, XLogP of 7.07, 6 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for N-ethyl-N-methyl-3-[4-(1,7,12-trimethyl-3,4,6,7,10,11-hexahydrocyclodeca[c]pyridin-3-yl)cyclohexa-1,5-dien-1-yl]propan-1-amine is sourced from PubChem (CID 123440338), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).