N-[(4E,8E,12E,16E)-4,8,13,17,21-pentamethyldocosa-4,8,12,16,20-pentaenyl]cyclopropanamine

C30H51N — CID 6505320

IUPACN-[(4E,8E,12E,16E)-4,8,13,17,21-pentamethyldocosa-4,8,12,16,20-pentaenyl]cyclopropanamine
SMILESCC(C)=CCC/C(C)=C/CC/C(C)=C/CC/C=C(\C)CC/C=C(\C)CCCNC1CC1
InChIInChI=1S/C30H51N/c1-25(2)13-9-16-28(5)19-10-17-26(3)14-7-8-15-27(4)18-11-20-29(6)21-12-24-31-30-22-23-30/h13-15,19-20,30-31H,7-12,16-18,21-24H2,1-6H3/b26-14+,27-15+,28-19+,29-20+
InChIKeyAWTJYTFLSJBJTO-CQNOQWDGSA-N
MW425.75 g/mol
LogP9.39
Rot. Bonds17

About N-[(4E,8E,12E,16E)-4,8,13,17,21-pentamethyldocosa-4,8,12,16,20-pentaenyl]cyclopropanamine

N-[(4E,8E,12E,16E)-4,8,13,17,21-pentamethyldocosa-4,8,12,16,20-pentaenyl]cyclopropanamine (PubChem CID 6505320) has the molecular formula C30H51N and a molecular weight of 425.75 g/mol. Its IUPAC name is N-[(4E,8E,12E,16E)-4,8,13,17,21-pentamethyldocosa-4,8,12,16,20-pentaenyl]cyclopropanamine.

Molecular Properties

Compound NameN-[(4E,8E,12E,16E)-4,8,13,17,21-pentamethyldocosa-4,8,12,16,20-pentaenyl]cyclopropanamine
PubChem CID6505320
Molecular FormulaC30H51N
Molecular Weight425.75 g/mol
Exact Mass425.40
IUPAC NameN-[(4E,8E,12E,16E)-4,8,13,17,21-pentamethyldocosa-4,8,12,16,20-pentaenyl]cyclopropanamine
SMILESCC(C)=CCC/C(C)=C/CC/C(C)=C/CC/C=C(\C)CC/C=C(\C)CCCNC1CC1
InChIInChI=1S/C30H51N/c1-25(2)13-9-16-28(5)19-10-17-26(3)14-7-8-15-27(4)18-11-20-29(6)21-12-24-31-30-22-23-30/h13-15,19-20,30-31H,7-12,16-18,21-24H2,1-6H3/b26-14+,27-15+,28-19+,29-20+
InChIKeyAWTJYTFLSJBJTO-CQNOQWDGSA-N
XLogP9.39
TPSA12.03 Ų
H-Bond Donors1
H-Bond Acceptors1
Rotatable Bonds17
Heavy Atoms31
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500425.75
LogP ≤ 59.39
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 101

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of N-[(4E,8E,12E,16E)-4,8,13,17,21-pentamethyldocosa-4,8,12,16,20-pentaenyl]cyclopropanamine?
The IUPAC name of N-[(4E,8E,12E,16E)-4,8,13,17,21-pentamethyldocosa-4,8,12,16,20-pentaenyl]cyclopropanamine (CID 6505320) is N-[(4E,8E,12E,16E)-4,8,13,17,21-pentamethyldocosa-4,8,12,16,20-pentaenyl]cyclopropanamine.
What is the SMILES notation for N-[(4E,8E,12E,16E)-4,8,13,17,21-pentamethyldocosa-4,8,12,16,20-pentaenyl]cyclopropanamine?
The canonical SMILES for N-[(4E,8E,12E,16E)-4,8,13,17,21-pentamethyldocosa-4,8,12,16,20-pentaenyl]cyclopropanamine is CC(C)=CCC/C(C)=C/CC/C(C)=C/CC/C=C(\C)CC/C=C(\C)CCCNC1CC1.
What is the InChIKey of N-[(4E,8E,12E,16E)-4,8,13,17,21-pentamethyldocosa-4,8,12,16,20-pentaenyl]cyclopropanamine?
The InChIKey is AWTJYTFLSJBJTO-CQNOQWDGSA-N. The full InChI is InChI=1S/C30H51N/c1-25(2)13-9-16-28(5)19-10-17-26(3)14-7-8-15-27(4)18-11-20-29(6)21-12-24-31-30-22-23-30/h13-15,19-20,30-31H,7-12,16-18,21-24H2,1-6H3/b26-14+,27-15+,28-19+,29-20+.
What are the key properties of N-[(4E,8E,12E,16E)-4,8,13,17,21-pentamethyldocosa-4,8,12,16,20-pentaenyl]cyclopropanamine?
N-[(4E,8E,12E,16E)-4,8,13,17,21-pentamethyldocosa-4,8,12,16,20-pentaenyl]cyclopropanamine has a molecular weight of 425.75 g/mol, XLogP of 9.39, 17 rotatable bonds, 1 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(4E,8E,12E,16E)-4,8,13,17,21-pentamethyldocosa-4,8,12,16,20-pentaenyl]cyclopropanamine is sourced from PubChem (CID 6505320), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).