N-(7-cyclotridecylheptyl)non-8-en-1-amine;prop-1-ene;N-prop-1-en-2-ylsulfanylmethanamine;undecane

C47H96N2S — CID 145405421

IUPACN-(7-cyclotridecylheptyl)non-8-en-1-amine;prop-1-ene;N-prop-1-en-2-ylsulfanylmethanamine;undecane
SMILESC=C(C)SNC.C=CC.C=CCCCCCCCNCCCCCCCC1CCCCCCCCCCCC1.CCCCCCCCCCC
InChIInChI=1S/C29H57N.C11H24.C4H9NS.C3H6/c1-2-3-4-5-12-17-22-27-30-28-23-18-13-16-21-26-29-24-19-14-10-8-6-7-9-11-15-20-25-29;1-3-5-7-9-11-10-8-6-4-2;1-4(2)6-5-3;1-3-2/h2,29-30H,1,3-28H2;3-11H2,1-2H3;5H,1H2,2-3H3;3H,1H2,2H3
InChIKeyJPFSHJOLYSRDAW-UHFFFAOYSA-N
MW721.37 g/mol
LogP16.87
Rot. Bonds26

About N-(7-cyclotridecylheptyl)non-8-en-1-amine;prop-1-ene;N-prop-1-en-2-ylsulfanylmethanamine;undecane

N-(7-cyclotridecylheptyl)non-8-en-1-amine;prop-1-ene;N-prop-1-en-2-ylsulfanylmethanamine;undecane (PubChem CID 145405421) has the molecular formula C47H96N2S and a molecular weight of 721.37 g/mol. Its IUPAC name is N-(7-cyclotridecylheptyl)non-8-en-1-amine;prop-1-ene;N-prop-1-en-2-ylsulfanylmethanamine;undecane.

Molecular Properties

Compound NameN-(7-cyclotridecylheptyl)non-8-en-1-amine;prop-1-ene;N-prop-1-en-2-ylsulfanylmethanamine;undecane
PubChem CID145405421
Molecular FormulaC47H96N2S
Molecular Weight721.37 g/mol
Exact Mass720.73
IUPAC NameN-(7-cyclotridecylheptyl)non-8-en-1-amine;prop-1-ene;N-prop-1-en-2-ylsulfanylmethanamine;undecane
SMILESC=C(C)SNC.C=CC.C=CCCCCCCCNCCCCCCCC1CCCCCCCCCCCC1.CCCCCCCCCCC
InChIInChI=1S/C29H57N.C11H24.C4H9NS.C3H6/c1-2-3-4-5-12-17-22-27-30-28-23-18-13-16-21-26-29-24-19-14-10-8-6-7-9-11-15-20-25-29;1-3-5-7-9-11-10-8-6-4-2;1-4(2)6-5-3;1-3-2/h2,29-30H,1,3-28H2;3-11H2,1-2H3;5H,1H2,2-3H3;3H,1H2,2H3
InChIKeyJPFSHJOLYSRDAW-UHFFFAOYSA-N
XLogP16.87
TPSA24.06 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds26
Heavy Atoms50
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500721.37
LogP ≤ 516.87
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

Analyze N-(7-cyclotridecylheptyl)non-8-en-1-amine;prop-1-ene;N-prop-1-en-2-ylsulfanylmethanamine;undecane with MolForge

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Related Compounds

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CID 91402208
N-pent-4-enyloctan-1-amine
CID 79006791
tetradecylcycloundecane
CID 169026040
docosylcyclohexane
CID 521991
tetradecylcyclododecane
CID 169026037
octylcyclotetradecane
CID 175261841
heptylcyclohexane;propan-2-one
CID 143570854
N-octadec-17-enyloctadec-9-en-1-amine
CID 123898051
azane;heptylcyclohexane
CID 121434222
N-(cyclopentylmethyl)decan-1-amine
CID 63489737

Frequently Asked Questions

What is the IUPAC name of N-(7-cyclotridecylheptyl)non-8-en-1-amine;prop-1-ene;N-prop-1-en-2-ylsulfanylmethanamine;undecane?
The IUPAC name of N-(7-cyclotridecylheptyl)non-8-en-1-amine;prop-1-ene;N-prop-1-en-2-ylsulfanylmethanamine;undecane (CID 145405421) is N-(7-cyclotridecylheptyl)non-8-en-1-amine;prop-1-ene;N-prop-1-en-2-ylsulfanylmethanamine;undecane.
What is the SMILES notation for N-(7-cyclotridecylheptyl)non-8-en-1-amine;prop-1-ene;N-prop-1-en-2-ylsulfanylmethanamine;undecane?
The canonical SMILES for N-(7-cyclotridecylheptyl)non-8-en-1-amine;prop-1-ene;N-prop-1-en-2-ylsulfanylmethanamine;undecane is C=C(C)SNC.C=CC.C=CCCCCCCCNCCCCCCCC1CCCCCCCCCCCC1.CCCCCCCCCCC.
What is the InChIKey of N-(7-cyclotridecylheptyl)non-8-en-1-amine;prop-1-ene;N-prop-1-en-2-ylsulfanylmethanamine;undecane?
The InChIKey is JPFSHJOLYSRDAW-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H57N.C11H24.C4H9NS.C3H6/c1-2-3-4-5-12-17-22-27-30-28-23-18-13-16-21-26-29-24-19-14-10-8-6-7-9-11-15-20-25-29;1-3-5-7-9-11-10-8-6-4-2;1-4(2)6-5-3;1-3-2/h2,29-30H,1,3-28H2;3-11H2,1-2H3;5H,1H2,2-3H3;3H,1H2,2H3.
What are the key properties of N-(7-cyclotridecylheptyl)non-8-en-1-amine;prop-1-ene;N-prop-1-en-2-ylsulfanylmethanamine;undecane?
N-(7-cyclotridecylheptyl)non-8-en-1-amine;prop-1-ene;N-prop-1-en-2-ylsulfanylmethanamine;undecane has a molecular weight of 721.37 g/mol, XLogP of 16.87, 26 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for N-(7-cyclotridecylheptyl)non-8-en-1-amine;prop-1-ene;N-prop-1-en-2-ylsulfanylmethanamine;undecane is sourced from PubChem (CID 145405421), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).